Vibration | Time step (fs) | No. of points | Frequency (cm-1) | Description | Notes |
Vibration 1 | 0.50 | 61 | 1099.0 | Rocking | Both halves of the mode are identical |
Vibration 2 | 0.50 | 57 | 1167.5 | Out of plane | Both halves of the mode are identical |
Vibration 3 | 0.50 | 49 | 1375.1 | Scissors | Although notionally asymmetric, both halves look the same |
Vibration 4 | 0.25 | 74 | 1840.3 | C=O stretch | The two halves are distinctly asymmetrical - the compression half is much stiffer than the stretch half |
Vibration 5 | 0.25 | 52 | 2619.8 | C-H unsymmetric stretch | Both halves of the mode are identical |
Vibration 6 | 0.25 | 51 | 2674.2 | C-H symmetrical stretch | The two halves are distinctly asymmetrical - the compression half is much stiffer than the stretch half |
For vibrations, the cycle time is (nc)-1 seconds. where n is the vibrational frequency in cm-1, and c is the speed of light in cm.sec-1. For vibration 1, the cycle-time is (1099.0*2.998*1010)-1 seconds = (3.29*1013)-1 seconds = 30.4 fs. 61 points of 0.5 fs per step is 30 fs total