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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-94.403112
Energy at 298.15K-94.406023
HF Energy-94.022434
Nuclear repulsion energy32.923389
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/Def2TZVPP
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' 3642 3642 28.21      
2 A' 3505 3505 0.02      
3 A' 2952 2952 102.03      
4 A' 1711 1711 24.14      
5 A' 1448 1448 19.51      
6 A' 1417 1417 17.13      
7 A' 1080 1080 18.06      
8 A" 1165 1165 11.27      
9 A" 794 794 160.69      

Unscaled Zero Point Vibrational Energy (zpe) 8856.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8856.5 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/Def2TZVPP
ABC
6.85238 1.13586 0.97435

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.787 0.000
N2 0.063 -0.525 0.000
H3 -1.001 1.086 0.000
H4 -0.758 -1.117 0.000
H5 0.940 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31161.10522.07312.0078
N21.31161.93041.01211.0068
H31.10521.93042.21612.8634
H42.07311.01212.21611.7006
H52.00781.00682.86341.7006

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.800 C1 N2 H5 119.415
N2 C1 H3 105.702 H4 N2 H5 114.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability