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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-94.133747
Energy at 298.15K-94.136695
HF Energy-93.951697
Nuclear repulsion energy32.048219
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/LANL2DZ
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' 3639 3505 23.68 71.66 0.67 0.80
2 A' 3474 3345 0.61 192.67 0.22 0.36
3 A' 2894 2787 153.52 121.21 0.43 0.60
4 A' 1759 1694 21.55 14.40 0.44 0.61
5 A' 1434 1381 44.74 12.57 0.75 0.86
6 A' 1352 1302 26.86 16.13 0.17 0.29
7 A' 1086 1046 23.33 7.10 0.74 0.85
8 A" 1161 1119 22.06 0.60 0.75 0.86
9 A" 957 922 287.23 0.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8877.6 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 8550.1 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/LANL2DZ
ABC
6.65615 1.06337 0.91689

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.813 0.000
N2 0.063 -0.545 0.000
H3 -1.019 1.127 0.000
H4 -0.758 -1.160 0.000
H5 0.960 -1.027 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.35791.12672.13672.0474
N21.35791.99161.02521.0189
H31.12671.99162.30192.9256
H42.13671.02522.30191.7231
H52.04741.01892.92561.7231

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.858 C1 N2 H5 118.241
N2 C1 H3 106.185 H4 N2 H5 114.901
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability