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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/6-31G**
 hartrees
Energy at 0K-94.471421
Energy at 298.15K 
HF Energy-94.371900
Nuclear repulsion energy32.774288
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 B2PLYP=FULLultrafine/6-31G**
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' 3616 3616 12.99 97.07 0.60 0.75
2 A' 3447 3447 11.11 254.01 0.25 0.40
3 A' 2952 2952 133.41 123.81 0.44 0.61
4 A' 1721 1721 9.44 23.78 0.44 0.61
5 A' 1448 1448 17.38 10.81 0.50 0.67
6 A' 1415 1415 14.16 5.28 0.42 0.59
7 A' 1083 1083 22.59 9.56 0.55 0.71
8 A" 1174 1174 10.13 1.13 0.75 0.86
9 A" 802 802 188.64 0.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8828.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8828.4 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 B2PLYP=FULLultrafine/6-31G**
ABC
6.81334 1.12526 0.96576

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.792 0.000
N2 0.062 -0.525 0.000
H3 -1.009 1.080 0.000
H4 -0.748 -1.143 0.000
H5 0.947 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31711.10932.09792.0136
N21.31711.92971.01931.0119
H31.10931.92972.23822.8673
H42.09791.01932.23821.6995
H52.01361.01192.86731.6995

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.321 C1 N2 H5 119.093
N2 C1 H3 105.044 H4 N2 H5 113.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability