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: MP4=FULL/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 MP4=FULL/6-311G**
 hartrees
Energy at 0K-94.388937
Energy at 298.15K-94.391847
HF Energy-94.006460
Nuclear repulsion energy32.689888
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=FULL/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' 3619 3479        
2 A' 3470 3336        
3 A' 2915 2802        
4 A' 1700 1635        
5 A' 1432 1377        
6 A' 1410 1356        
7 A' 1070 1029        
8 A" 1174 1129        
9 A" 792 761        

Unscaled Zero Point Vibrational Energy (zpe) 8790.5 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 8452.1 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=FULL/6-311G**
ABC
6.73276 1.12074 0.96080

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.795 0.000
N2 0.063 -0.527 0.000
H3 -1.016 1.075 0.000
H4 -0.756 -1.133 0.000
H5 0.947 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32221.11472.09452.0198
N21.32221.93131.01891.0126
H31.11471.93132.22232.8715
H42.09451.01892.22231.7072
H52.01981.01262.87151.7072

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.448 C1 N2 H5 119.194
N2 C1 H3 104.528 H4 N2 H5 114.359
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability