Issue 15, 2001

Equilibrium structure and fundamental frequencies of allene

Abstract

The re structure of allene is revised on the basis of high-level quantum chemical calculations (CCSD(T)/cc-pVQZ and CCSD(T)/cc-pCVQZ) as well as [italic v (to differentiate from Times ital nu)]ia analysis of experimental rotational constants for C3H4, C3D4 and H2C3D2 employing vibrational corrections obtained from quantum chemical calculations (SDQ-MBPT(4)/cc-pVTZ). For the equilibrium geometry a least-squares fit to the corrected rotational constants yields r(C–H) = 1.081 Å, r(C–C) = 1.307 Å, α(HCH) = 118.35° in satisfactory agreement with a previous, though less precise re structure based on gas-phase electron diffraction data. In addition, computed harmonic and fundamental frequencies are reported and compared to experimental values.

Article information

Article type
Paper
Submitted
12 Apr 2001
Accepted
07 Jun 2001
First published
09 Jul 2001

Phys. Chem. Chem. Phys., 2001,3, 3001-3005

Equilibrium structure and fundamental frequencies of allene

A. A. Auer and J. Gauss, Phys. Chem. Chem. Phys., 2001, 3, 3001 DOI: 10.1039/B103342P

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements