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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-94.135487
Energy at 298.15K-94.138435
HF Energy-93.951829
Nuclear repulsion energy32.051316
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 MP2/SDD
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' 3638 3512 23.90 71.41 0.66 0.80
2 A' 3472 3351 0.61 193.45 0.22 0.36
3 A' 2892 2792 154.13 121.43 0.43 0.60
4 A' 1759 1698 21.49 14.44 0.44 0.61
5 A' 1434 1385 44.86 12.47 0.75 0.86
6 A' 1351 1304 27.25 16.26 0.17 0.29
7 A' 1086 1048 23.21 7.11 0.74 0.85
8 A" 1162 1121 21.86 0.57 0.75 0.86
9 A" 956 923 286.05 0.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8874.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 8566.7 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 MP2/SDD
ABC
6.65441 1.06376 0.91715

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.813 0.000
N2 0.063 -0.545 0.000
H3 -1.019 1.126 0.000
H4 -0.758 -1.160 0.000
H5 0.961 -1.027 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.35771.12672.13652.0470
N21.35771.99111.02531.0189
H31.12671.99112.30122.9252
H42.13651.02532.30121.7232
H52.04701.01892.92521.7232

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.859 C1 N2 H5 118.230
N2 C1 H3 106.158 H4 N2 H5 114.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability