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: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-94.336388
Energy at 298.15K-94.339305
HF Energy-94.006873
Nuclear repulsion energy32.808012
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 CCD/6-311G**
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' 3654 3490 21.85      
2 A' 3520 3362 0.12      
3 A' 2934 2802 130.41      
4 A' 1724 1647 25.78      
5 A' 1462 1396 18.88      
6 A' 1434 1369 21.20      
7 A' 1087 1038 16.16      
8 A" 1179 1126 11.19      
9 A" 794 758 177.70      

Unscaled Zero Point Vibrational Energy (zpe) 8893.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8493.9 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 CCD/6-311G**
ABC
6.77078 1.12982 0.96825

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.791 0.000
N2 0.063 -0.525 0.000
H3 -1.012 1.077 0.000
H4 -0.756 -1.125 0.000
H5 0.944 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31591.11302.08382.0139
N21.31591.93001.01581.0105
H31.11301.93002.21722.8684
H42.08381.01582.21721.7039
H52.01391.01052.86841.7039

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.192 C1 N2 H5 119.336
N2 C1 H3 104.923 H4 N2 H5 114.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability