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/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-94.440585
Energy at 298.15K-94.443515
HF Energy-94.020935
Nuclear repulsion energy33.098334
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/daug-cc-pVTZ
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' 3670 3670 33.54      
2 A' 3556 3556 0.22      
3 A' 2990 2990 90.30      
4 A' 1731 1731 31.01      
5 A' 1484 1484 20.23      
6 A' 1424 1424 17.13      
7 A' 1090 1090 18.13      
8 A" 1182 1182 10.59      
9 A" 841 841 153.50      

Unscaled Zero Point Vibrational Energy (zpe) 8983.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8983.6 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/daug-cc-pVTZ
ABC
6.92367 1.14864 0.98519

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.782 0.000
N2 0.063 -0.522 0.000
H3 -0.993 1.086 0.000
H4 -0.757 -1.110 0.000
H5 0.936 -1.015 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30341.09882.06101.9980
N21.30341.92381.00821.0035
H31.09881.92382.20872.8531
H42.06101.00822.20871.6957
H51.99801.00352.85311.6957

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.663 C1 N2 H5 119.447
N2 C1 H3 106.103 H4 N2 H5 114.890
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability