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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-94.396411
Energy at 298.15K-94.399336
HF Energy-94.018577
Nuclear repulsion energy32.993864
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 MP3/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' 3672 3469 29.74      
2 A' 3541 3345 0.07      
3 A' 2971 2807 107.04      
4 A' 1719 1624 27.21      
5 A' 1473 1391 16.86      
6 A' 1426 1347 17.80      
7 A' 1087 1027 18.13      
8 A" 1182 1117 12.10      
9 A" 814 769 159.17      

Unscaled Zero Point Vibrational Energy (zpe) 8941.8 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 8447.3 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 MP3/cc-pVTZ
ABC
6.87107 1.14144 0.97884

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.785 0.000
N2 0.063 -0.523 0.000
H3 -1.000 1.083 0.000
H4 -0.756 -1.115 0.000
H5 0.939 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30831.10422.06882.0031
N21.30831.92661.01011.0052
H31.10421.92662.21172.8582
H42.06881.01012.21171.6977
H52.00311.00522.85821.6977

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.845 C1 N2 H5 119.372
N2 C1 H3 105.676 H4 N2 H5 114.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability