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All results from a given calculation for CH2OH (Hydroxymethyl radical)

using model chemistry: M06-2X/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-115.010053
Energy at 298.15K-115.012571
HF Energy-115.010053
Nuclear repulsion energy35.328759
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at M06-2X/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3917 3730 79.99      
2 A 3303 3145 12.62      
3 A 3159 3008 24.22      
4 A 1502 1431 12.83      
5 A 1349 1285 24.94      
6 A 1245 1186 134.28      
7 A 1058 1007 52.55      
8 A 643 612 79.89      
9 A 414 394 96.94      

Unscaled Zero Point Vibrational Energy (zpe) 8294.6 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 7898.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at M06-2X/6-31+G** An error occurred on the server when processing the URL. Please contact the system administrator.

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