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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-94.289762
Energy at 298.15K-94.292697
HF Energy-93.999229
Nuclear repulsion energy32.844820
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 MP2/6-311G*
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' 3665 3483 24.17 72.12 0.66 0.79
2 A' 3504 3329 0.71 187.34 0.25 0.40
3 A' 2991 2842 120.49 148.27 0.46 0.63
4 A' 1773 1685 17.97 12.12 0.52 0.68
5 A' 1472 1399 14.18 14.41 0.36 0.53
6 A' 1443 1371 18.59 5.09 0.28 0.44
7 A' 1107 1052 21.80 5.40 0.59 0.74
8 A" 1200 1140 14.61 1.03 0.75 0.86
9 A" 845 803 200.32 0.34 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8999.4 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8552.1 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 MP2/6-311G*
ABC
6.81223 1.13114 0.97007

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.790 0.000
N2 0.063 -0.525 0.000
H3 -1.006 1.081 0.000
H4 -0.755 -1.128 0.000
H5 0.944 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31461.10752.08502.0098
N21.31461.92871.01631.0092
H31.10751.92872.22312.8637
H42.08501.01632.22311.7030
H52.00981.00922.86371.7030

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.413 C1 N2 H5 119.146
N2 C1 H3 105.230 H4 N2 H5 114.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability