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: CISD/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 CISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.366866
Energy at 298.15K-94.369793
HF Energy-94.018399
Nuclear repulsion energy33.060471
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 CISD/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' 3720 3429 34.64      
2 A' 3590 3310 0.46      
3 A' 3023 2787 89.45      
4 A' 1747 1610 31.71      
5 A' 1478 1362 23.74      
6 A' 1442 1329 17.92      
7 A' 1103 1017 18.79      
8 A" 1182 1090 10.41      
9 A" 816 752 162.10      

Unscaled Zero Point Vibrational Energy (zpe) 9050.9 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 8343.1 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 CISD/6-311+G(3df,2p)
ABC
6.92261 1.14481 0.98236

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.783 0.000
N2 0.063 -0.523 0.000
H3 -0.994 1.089 0.000
H4 -0.757 -1.109 0.000
H5 0.936 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30581.09992.06232.0006
N21.30581.92731.00801.0032
H31.09991.92732.21132.8564
H42.06231.00802.21131.6952
H52.00061.00322.85641.6952

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.588 C1 N2 H5 119.519
N2 C1 H3 106.165 H4 N2 H5 114.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability