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All results from a given calculation for NH3O (Ammonia Oxide)

using model chemistry: wB97X-D/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-131.647521
Energy at 298.15K-131.651760
HF Energy-131.647521
Nuclear repulsion energy39.836887
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 wB97X-D/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 A1 3307 3150 67.12      
2 A1 1562 1487 2.37      
3 A1 1011 962 47.04      
4 E 3364 3204 0.21      
4 E 3364 3204 0.22      
5 E 1675 1595 13.97      
5 E 1675 1595 13.98      
6 E 1173 1117 31.41      
6 E 1173 1117 31.41      

Unscaled Zero Point Vibrational Energy (zpe) 9151.6 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8715.0 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 wB97X-D/6-31+G** An error occurred on the server when processing the URL. Please contact the system administrator.

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