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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-94.400096
Energy at 298.15K-94.403010
HF Energy-94.018375
Nuclear repulsion energy32.905718
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/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' 3639 3425 27.06      
2 A' 3502 3296 0.11      
3 A' 2943 2770 109.21      
4 A' 1710 1609 23.43      
5 A' 1449 1364 18.83      
6 A' 1420 1336 15.24      
7 A' 1081 1017 18.37      
8 A" 1168 1099 12.57      
9 A" 794 747 157.22      

Unscaled Zero Point Vibrational Energy (zpe) 8852.2 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 8331.7 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/cc-pVTZ
ABC
6.84282 1.13464 0.97326

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.788 0.000
N2 0.063 -0.525 0.000
H3 -1.003 1.084 0.000
H4 -0.757 -1.118 0.000
H5 0.940 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31261.10602.07502.0085
N21.31261.92981.01231.0070
H31.10601.92982.21592.8632
H42.07501.01232.21591.7006
H52.00851.00702.86321.7006

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.884 C1 N2 H5 119.379
N2 C1 H3 105.538 H4 N2 H5 114.737
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability