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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-16.958087
Energy at 298.15K-16.961029
HF Energy-16.789868
Nuclear repulsion energy18.786495
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' 3666 3542 19.68 68.11 0.68 0.81
2 A' 3493 3375 0.93 195.61 0.22 0.35
3 A' 2907 2809 190.19 138.57 0.47 0.64
4 A' 1751 1692 25.56 14.87 0.37 0.54
5 A' 1441 1393 57.71 15.89 0.73 0.85
6 A' 1342 1297 32.74 18.95 0.26 0.42
7 A' 1085 1048 23.68 9.89 0.73 0.85
8 A" 1151 1112 24.07 0.25 0.75 0.86
9 A" 934 902 301.73 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8884.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8585.2 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
6.54059 1.04535 0.90130

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 0.064 0.823 0.000
N2 0.064 -0.551 0.000
H3 -1.031 1.117 0.000
H4 -0.763 -1.164 0.000
H5 0.965 -1.033 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.37331.13362.15142.0630
N21.37331.99481.02911.0219
H31.13361.99482.29612.9335
H42.15141.02912.29611.7324
H52.06301.02192.93351.7324

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.547 C1 N2 H5 118.184
N2 C1 H3 105.045 H4 N2 H5 115.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability