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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2=FULL/cc-pVQZ

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=FULL/cc-pVQZ
 hartrees
Energy at 0K-94.466722
Energy at 298.15K-94.469651
HF Energy-94.025749
Nuclear repulsion energy33.077707
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=FULL/cc-pVQZ
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' 3644 3488 37.56 68.65 0.68 0.81
2 A' 3497 3347 0.01 208.78 0.19 0.32
3 A' 3017 2888 86.08 144.67 0.42 0.60
4 A' 1698 1625 21.95 8.85 0.61 0.76
5 A' 1471 1408 11.02 17.32 0.21 0.35
6 A' 1410 1349 16.21 0.67 0.59 0.74
7 A' 1082 1036 20.12 4.77 0.37 0.53
8 A" 1190 1139 11.79 1.03 0.75 0.86
9 A" 836 800 148.83 0.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8922.9 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 8540.1 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=FULL/cc-pVQZ
ABC
6.91101 1.14792 0.98441

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.782 0.000
N2 0.062 -0.522 0.000
H3 -0.992 1.087 0.000
H4 -0.757 -1.114 0.000
H5 0.939 -1.014 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30351.09792.06531.9984
N21.30351.92341.01111.0055
H31.09791.92342.21302.8537
H42.06531.01112.21301.6992
H51.99841.00552.85371.6992

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.849 C1 N2 H5 119.319
N2 C1 H3 106.118 H4 N2 H5 114.832
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability