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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-94.408201
Energy at 298.15K-94.411109
HF Energy-94.020515
Nuclear repulsion energy32.886969
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/daug-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' 3629 3629 31.02      
2 A' 3494 3494 0.04      
3 A' 2947 2947 97.05      
4 A' 1710 1710 26.63      
5 A' 1443 1443 23.61      
6 A' 1412 1412 14.32      
7 A' 1080 1080 18.19      
8 A" 1158 1158 10.76      
9 A" 790 790 152.85      

Unscaled Zero Point Vibrational Energy (zpe) 8831.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8831.5 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/daug-cc-pVTZ
ABC
6.84290 1.13302 0.97207

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/daug-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 -1.001 1.090 0.000
H4 -0.760 -1.117 0.000
H5 0.941 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31311.10592.07472.0099
N21.31311.93431.01321.0078
H31.10591.93432.22042.8678
H42.07471.01322.22041.7032
H52.00991.00782.86781.7032

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.726 C1 N2 H5 119.409
N2 C1 H3 105.874 H4 N2 H5 114.865
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability