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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-94.284542
Energy at 298.15K-94.287455
HF Energy-93.989179
Nuclear repulsion energy32.668948
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-pVDZ
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' 3636 3455 29.03 84.52 0.67 0.80
2 A' 3476 3304 0.41 195.07 0.22 0.36
3 A' 2983 2835 131.30 154.13 0.42 0.59
4 A' 1683 1599 14.73 10.56 0.57 0.73
5 A' 1467 1394 8.05 17.86 0.30 0.46
6 A' 1404 1334 17.89 5.65 0.55 0.71
7 A' 1069 1016 18.72 5.23 0.54 0.70
8 A" 1188 1129 11.64 1.13 0.75 0.86
9 A" 795 756 158.01 0.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8849.2 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 8410.3 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=FULL/cc-pVDZ
ABC
6.69601 1.12241 0.96128

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.793 0.000
N2 0.063 -0.526 0.000
H3 -1.018 1.083 0.000
H4 -0.758 -1.138 0.000
H5 0.952 -1.022 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31891.11952.09792.0211
N21.31891.93841.02381.0180
H31.11951.93842.23552.8831
H42.09791.02382.23551.7138
H52.02111.01802.88311.7138

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.682 C1 N2 H5 119.172
N2 C1 H3 105.005 H4 N2 H5 114.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability