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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP4/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-94.415092
Energy at 298.15K-94.418002
HF Energy-94.017991
Nuclear repulsion energy32.800876
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/cc-pVTZ
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' 3606 3495        
2 A' 3460 3354        
3 A' 2918 2828        
4 A' 1685 1633        
5 A' 1428 1384        
6 A' 1398 1355        
7 A' 1066 1033        
8 A" 1168 1132        
9 A" 794 770        

Unscaled Zero Point Vibrational Energy (zpe) 8761.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8492.0 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 MP4/cc-pVTZ
ABC
6.78794 1.12782 0.96713

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.791 0.000
N2 0.063 -0.526 0.000
H3 -1.007 1.081 0.000
H4 -0.758 -1.123 0.000
H5 0.945 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31761.10882.08342.0133
N21.31761.93091.01551.0097
H31.10881.93092.21812.8667
H42.08341.01552.21811.7062
H52.01331.00972.86671.7062

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.005 C1 N2 H5 119.198
N2 C1 H3 105.135 H4 N2 H5 114.797
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability