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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-94.358063
Energy at 298.15K-94.360982
HF Energy-94.015002
Nuclear repulsion energy32.765575
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' 3607 3473        
2 A' 3456 3328        
3 A' 2942 2833        
4 A' 1711 1648        
5 A' 1439 1385        
6 A' 1412 1360        
7 A' 1080 1040        
8 A" 1173 1130        
9 A" 814 784        

Unscaled Zero Point Vibrational Energy (zpe) 8817.0 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 8489.9 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
6.77259 1.12591 0.96541

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.792 0.000
N2 0.063 -0.526 0.000
H3 -1.009 1.077 0.000
H4 -0.757 -1.129 0.000
H5 0.946 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31851.10912.08972.0164
N21.31851.92821.01841.0120
H31.10911.92822.22052.8670
H42.08971.01842.22051.7070
H52.01641.01202.86701.7070

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.334 C1 N2 H5 119.237
N2 C1 H3 104.851 H4 N2 H5 114.429
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability