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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: B2PLYP=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-94.483055
Energy at 298.15K-94.485976
HF Energy-94.381701
Nuclear repulsion energy32.771740
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 B2PLYP=FULL/6-31+G**
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 3451 32.78 61.50 0.70 0.82
2 A' 3457 3288 3.85 271.29 0.24 0.39
3 A' 2986 2839 111.19 142.67 0.62 0.76
4 A' 1726 1641 15.15 16.85 0.65 0.79
5 A' 1443 1372 25.31 17.86 0.29 0.45
6 A' 1410 1341 32.68 0.59 0.69 0.82
7 A' 1088 1035 22.16 6.03 0.59 0.74
8 A" 1168 1111 11.73 0.85 0.75 0.86
9 A" 823 783 189.86 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8864.5 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 8430.1 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 B2PLYP=FULL/6-31+G**
ABC
6.83130 1.12378 0.96503

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.792 0.000
N2 0.062 -0.526 0.000
H3 -1.002 1.089 0.000
H4 -0.755 -1.135 0.000
H5 0.945 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31791.10522.09302.0157
N21.31791.93421.01921.0117
H31.10521.93422.23752.8706
H42.09301.01922.23751.7039
H52.01571.01172.87061.7039

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.685 C1 N2 H5 119.245
N2 C1 H3 105.587 H4 N2 H5 114.069
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability