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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-94.273716
Energy at 298.15K-94.276625
HF Energy-93.973176
Nuclear repulsion energy32.648161
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 CCSD/6-31G*
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' 3603 3402 15.18      
2 A' 3455 3262 2.45      
3 A' 2917 2754 141.00      
4 A' 1745 1648 18.08      
5 A' 1456 1375 17.97      
6 A' 1434 1354 20.20      
7 A' 1087 1027 20.11      
8 A" 1165 1100 11.23      
9 A" 797 752 213.90      

Unscaled Zero Point Vibrational Energy (zpe) 8829.2 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 8337.5 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 CCSD/6-31G*
ABC
6.74712 1.11726 0.95854

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.795 0.000
N2 0.063 -0.527 0.000
H3 -1.015 1.082 0.000
H4 -0.752 -1.144 0.000
H5 0.950 -1.022 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32211.11512.10382.0224
N21.32211.93671.02251.0161
H31.11511.93672.24212.8792
H42.10381.02252.24211.7066
H52.02241.01612.87921.7066

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.145 C1 N2 H5 119.181
N2 C1 H3 104.924 H4 N2 H5 113.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability