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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-94.321779
Energy at 298.15K-94.324669
HF Energy-93.988563
Nuclear repulsion energy32.499742
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 QCISD(T)=FULL/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' 3594 3447        
2 A' 3430 3290        
3 A' 2898 2779        
4 A' 1673 1605        
5 A' 1423 1365        
6 A' 1394 1337        
7 A' 1054 1011        
8 A" 1151 1104        
9 A" 756 725        

Unscaled Zero Point Vibrational Energy (zpe) 8687.2 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8331.0 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 QCISD(T)=FULL/cc-pVDZ
ABC
6.63759 1.10944 0.95056

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.799 0.000
N2 0.064 -0.529 0.000
H3 -1.027 1.082 0.000
H4 -0.758 -1.144 0.000
H5 0.954 -1.027 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32761.12662.10932.0313
N21.32761.94531.02651.0200
H31.12661.94532.24212.8933
H42.10931.02652.24211.7157
H52.03131.02002.89331.7157

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.812 C1 N2 H5 119.252
N2 C1 H3 104.568 H4 N2 H5 113.936
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability