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: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-94.302848
Energy at 298.15K-94.305775
HF Energy-93.983263
Nuclear repulsion energy32.881761
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 MP3=FULL/6-31G**
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' 3725 3725 17.93      
2 A' 3586 3586 0.36      
3 A' 3005 3005 140.32      
4 A' 1765 1765 21.23      
5 A' 1487 1487 17.14      
6 A' 1453 1453 23.32      
7 A' 1104 1104 17.39      
8 A" 1195 1195 9.64      
9 A" 822 822 202.55      

Unscaled Zero Point Vibrational Energy (zpe) 9070.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9070.4 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 MP3=FULL/6-31G**
ABC
6.84814 1.13205 0.97146

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.791 0.000
N2 0.063 -0.524 0.000
H3 -1.007 1.072 0.000
H4 -0.748 -1.130 0.000
H5 0.941 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31481.10592.08442.0088
N21.31481.92161.01201.0070
H31.10591.92162.21682.8558
H42.08441.01202.21681.6937
H52.00881.00702.85581.6937

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.734 C1 N2 H5 119.220
N2 C1 H3 104.753 H4 N2 H5 114.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability