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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP4/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.412904
Energy at 298.15K-94.415815
HF Energy-94.017613
Nuclear repulsion energy32.796260
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 MP4/6-311+G(3df,2p)
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' 3611 3408        
2 A' 3465 3270        
3 A' 2929 2764        
4 A' 1693 1597        
5 A' 1428 1348        
6 A' 1396 1318        
7 A' 1069 1009        
8 A" 1159 1094        
9 A" 801 756        

Unscaled Zero Point Vibrational Energy (zpe) 8775.3 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 8282.1 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 MP4/6-311+G(3df,2p)
ABC
6.79528 1.12749 0.96704

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.790 0.000
N2 0.063 -0.526 0.000
H3 -1.005 1.088 0.000
H4 -0.760 -1.123 0.000
H5 0.945 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31661.10862.08302.0146
N21.31661.93591.01701.0110
H31.10861.93592.22492.8724
H42.08301.01702.22491.7082
H52.01461.01102.87241.7082

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.924 C1 N2 H5 119.301
N2 C1 H3 105.602 H4 N2 H5 114.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability