return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-94.283594
Energy at 298.15K-94.286523
HF Energy-93.983113
Nuclear repulsion energy32.839489
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/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' 3695 3452 21.21 81.64 0.65 0.79
2 A' 3538 3306 0.66 182.30 0.22 0.35
3 A' 3024 2826 131.31 115.15 0.41 0.58
4 A' 1745 1631 14.78 14.75 0.49 0.66
5 A' 1476 1379 12.58 14.84 0.34 0.50
6 A' 1438 1344 20.47 7.99 0.52 0.68
7 A' 1095 1024 19.45 6.17 0.59 0.75
8 A" 1203 1124 10.11 1.17 0.75 0.86
9 A" 832 778 197.85 0.35 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9023.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8431.9 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/6-31G**
ABC
6.83546 1.12930 0.96918

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 -1.006 1.073 0.000
H4 -0.749 -1.135 0.000
H5 0.945 -1.015 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31621.10462.09042.0105
N21.31621.92201.01531.0094
H31.10461.92202.22312.8574
H42.09041.01532.22311.6978
H52.01051.00942.85741.6978

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.952 C1 N2 H5 119.068
N2 C1 H3 104.776 H4 N2 H5 113.980
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability