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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-94.341487
Energy at 298.15K-94.344385
HF Energy-93.997093
Nuclear repulsion energy32.454012
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 CCSD(T)/aug-cc-pVDZ
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' 3586 3451        
2 A' 3431 3302        
3 A' 2899 2791        
4 A' 1687 1624        
5 A' 1403 1351        
6 A' 1378 1326        
7 A' 1059 1019        
8 A" 1131 1088        
9 A" 776 747        

Unscaled Zero Point Vibrational Energy (zpe) 8675.2 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8349.9 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 CCSD(T)/aug-cc-pVDZ
ABC
6.64614 1.10334 0.94625

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.800 0.000
N2 0.064 -0.533 0.000
H3 -1.022 1.092 0.000
H4 -0.764 -1.134 0.000
H5 0.952 -1.029 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.33251.12442.10422.0336
N21.33251.95371.02381.0176
H31.12441.95372.24102.8975
H42.10421.02382.24101.7194
H52.03361.01762.89751.7194

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.011 C1 N2 H5 119.230
N2 C1 H3 105.034 H4 N2 H5 114.760
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability