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/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-94.396947
Energy at 298.15K-94.399867
HF Energy-94.018489
Nuclear repulsion energy32.956928
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/cc-pVTZ
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' 3655 3413 28.73      
2 A' 3525 3291 0.33      
3 A' 2952 2756 108.42      
4 A' 1717 1603 28.32      
5 A' 1463 1366 20.14      
6 A' 1425 1330 17.11      
7 A' 1086 1014 17.51      
8 A" 1176 1098 12.41      
9 A" 804 751 159.92      

Unscaled Zero Point Vibrational Energy (zpe) 8900.8 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 8310.7 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/cc-pVTZ
ABC
6.85213 1.13902 0.97667

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.786 0.000
N2 0.063 -0.524 0.000
H3 -1.002 1.083 0.000
H4 -0.757 -1.115 0.000
H5 0.940 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30991.10562.07062.0057
N21.30991.92791.01101.0064
H31.10561.92792.21212.8609
H42.07061.01102.21211.6996
H52.00571.00642.86091.6996

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.796 C1 N2 H5 119.400
N2 C1 H3 105.595 H4 N2 H5 114.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability