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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-94.407197
Energy at 298.15K-94.403257
HF Energy-93.975152
Nuclear repulsion energy33.054082
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 CBS-Q
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' 3870 3870 24.53 75.88 0.68 0.81
2 A' 3751 3751 1.96 136.84 0.18 0.31
3 A' 3112 3112 142.74 127.66 0.39 0.56
4 A' 1876 1876 35.80 12.18 0.53 0.69
5 A' 1527 1527 16.04 7.58 0.50 0.66
6 A' 1509 1509 49.51 7.64 0.36 0.53
7 A' 1163 1163 21.34 4.18 0.68 0.81
8 A" 1218 1218 10.18 1.07 0.75 0.86
9 A" 813 813 257.83 0.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9419.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9419.9 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 CBS-Q
ABC
6.77297 1.12117 0.96193

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.785 0.000
N2 0.062 -0.525 0.000
H3 -0.994 1.092 0.000
H4 -0.748 -1.112 0.000
H5 0.930 -1.015 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31051.09962.06271.9984
N21.31051.93121.00000.9964
H31.09961.93122.21722.8529
H42.06271.00002.21721.6806
H51.99840.99642.85291.6806

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.908 C1 N2 H5 119.432
N2 C1 H3 106.184 H4 N2 H5 114.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability