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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-94.323397
Energy at 298.15K-94.326330
HF Energy-94.015416
Nuclear repulsion energy32.908858
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/TZVP
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' 3638 3448 28.73 78.08 0.67 0.80
2 A' 3484 3302 0.08 220.43 0.22 0.37
3 A' 3011 2854 108.14 153.97 0.48 0.65
4 A' 1718 1629 17.58 12.38 0.55 0.71
5 A' 1463 1387 14.92 16.94 0.32 0.48
6 A' 1432 1357 22.52 2.74 0.49 0.66
7 A' 1090 1034 17.43 5.78 0.56 0.72
8 A" 1195 1132 9.53 1.85 0.75 0.86
9 A" 840 797 180.86 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8935.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8469.5 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/TZVP
ABC
6.82624 1.13699 0.97465

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.787 0.000
N2 0.063 -0.523 0.000
H3 -1.001 1.080 0.000
H4 -0.757 -1.125 0.000
H5 0.945 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31071.10362.08062.0077
N21.31071.92431.01691.0104
H31.10361.92432.21842.8603
H42.08061.01692.21841.7053
H52.00771.01042.86031.7053

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.270 C1 N2 H5 119.198
N2 C1 H3 105.375 H4 N2 H5 114.533
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability