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/6-311+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=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.458483
Energy at 298.15K-94.461399
HF Energy-94.017825
Nuclear repulsion energy32.858570
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/6-311+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' 3620 3620        
2 A' 3474 3474        
3 A' 2945 2945        
4 A' 1695 1695        
5 A' 1436 1436        
6 A' 1399 1399        
7 A' 1071 1071        
8 A" 1164 1164        
9 A" 810 810        

Unscaled Zero Point Vibrational Energy (zpe) 8806.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8806.4 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/6-311+G(3df,2p)
ABC
6.82691 1.13170 0.97077

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.788 0.000
N2 0.063 -0.525 0.000
H3 -1.002 1.089 0.000
H4 -0.759 -1.122 0.000
H5 0.943 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31361.10642.07932.0113
N21.31361.93401.01561.0098
H31.10641.93402.22422.8692
H42.07931.01562.22421.7053
H52.01131.00982.86921.7053

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.954 C1 N2 H5 119.347
N2 C1 H3 105.787 H4 N2 H5 114.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability