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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-94.314702
Energy at 298.15K-94.317622
HF Energy-93.999012
Nuclear repulsion energy32.761576
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/6-311G*
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' 3640 3471 17.03      
2 A' 3490 3328 2.19      
3 A' 2915 2780 130.42      
4 A' 1775 1692 20.70      
5 A' 1453 1385 21.41      
6 A' 1441 1374 16.23      
7 A' 1102 1051 20.19      
8 A" 1170 1115 14.53      
9 A" 811 773 199.85      

Unscaled Zero Point Vibrational Energy (zpe) 8898.3 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 8484.6 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/6-311G*
ABC
6.77785 1.12489 0.96477

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.792 0.000
N2 0.063 -0.526 0.000
H3 -1.012 1.082 0.000
H4 -0.756 -1.129 0.000
H5 0.944 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31861.11342.08832.0154
N21.31861.93471.01661.0099
H31.11341.93472.22582.8717
H42.08831.01662.22581.7031
H52.01541.00992.87171.7031

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.344 C1 N2 H5 119.292
N2 C1 H3 105.094 H4 N2 H5 114.364
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability