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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.375717
Energy at 298.15K-94.378642
HF Energy-94.018004
Nuclear repulsion energy32.944355
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 MP2/6-311+G(3df,2p)
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' 3641 3435 39.45 60.98 0.70 0.83
2 A' 3491 3293 0.02 216.16 0.18 0.31
3 A' 3002 2832 81.47 134.32 0.48 0.65
4 A' 1699 1603 22.76 9.01 0.71 0.83
5 A' 1461 1378 14.50 20.86 0.18 0.31
6 A' 1406 1326 17.05 2.76 0.14 0.24
7 A' 1080 1019 19.67 5.22 0.35 0.51
8 A" 1181 1114 9.95 0.29 0.75 0.86
9 A" 829 782 151.22 0.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8894.2 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 8390.8 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 MP2/6-311+G(3df,2p)
ABC
6.85214 1.13885 0.97655

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.785 0.000
N2 0.063 -0.524 0.000
H3 -0.997 1.089 0.000
H4 -0.760 -1.119 0.000
H5 0.943 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30891.10252.07412.0066
N21.30891.92971.01541.0094
H31.10251.92972.22052.8640
H42.07411.01542.22051.7057
H52.00661.00942.86401.7057

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.884 C1 N2 H5 119.327
N2 C1 H3 105.992 H4 N2 H5 114.789
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability