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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-17.091843
Energy at 298.15K-17.094750
HF Energy-16.828928
Nuclear repulsion energy19.068859
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/CEP-31G*
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' 3651 3466 25.83 66.00 0.67 0.80
2 A' 3491 3315 0.68 181.68 0.21 0.35
3 A' 3009 2856 134.95 118.30 0.46 0.63
4 A' 1715 1628 21.78 12.00 0.39 0.56
5 A' 1434 1362 34.55 16.27 0.67 0.81
6 A' 1421 1349 20.00 10.41 0.19 0.33
7 A' 1065 1011 23.30 9.14 0.70 0.82
8 A" 1171 1112 16.62 0.22 0.75 0.86
9 A" 807 766 223.87 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8881.7 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8432.3 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/CEP-31G*
ABC
6.62532 1.09238 0.93776

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.806 0.000
N2 0.063 -0.535 0.000
H3 -1.022 1.083 0.000
H4 -0.759 -1.152 0.000
H5 0.960 -1.023 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.34081.11962.12312.0371
N21.34081.94821.02781.0211
H31.11961.94822.25032.8920
H42.12311.02782.25031.7239
H52.03711.02112.89201.7239

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.867 C1 N2 H5 118.564
N2 C1 H3 104.351 H4 N2 H5 114.569
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability