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All results from a given calculation for CNOH3 (1,2-oxaziridine)

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-169.436744
Energy at 298.15K-169.441100
HF Energy-168.866405
Nuclear repulsion energy74.136026
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 MP4/TZVP
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 3410 3283        
2 A 3209 3090        
3 A 3109 2993        
4 A 1568 1510        
5 A 1337 1288        
6 A 1262 1215        
7 A 1230 1185        
8 A 1226 1180        
9 A 1089 1049        
10 A 976 940        
11 A 888 855        
12 A 686 661        

Unscaled Zero Point Vibrational Energy (zpe) 9995.6 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 9624.8 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 MP4/TZVP
ABC
0.87918 0.79359 0.47833

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP An error occurred on the server when processing the URL. Please contact the system administrator.

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