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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3/TZVP

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/TZVP
 hartrees
Energy at 0K-94.340851
Energy at 298.15K-94.343782
HF Energy-94.015612
Nuclear repulsion energy32.964834
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/TZVP
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' 3673 3435 24.39      
2 A' 3537 3308 0.01      
3 A' 2991 2797 118.88      
4 A' 1740 1628 24.71      
5 A' 1476 1380 20.45      
6 A' 1450 1356 26.34      
7 A' 1100 1029 15.57      
8 A" 1187 1110 9.06      
9 A" 825 772 184.78      

Unscaled Zero Point Vibrational Energy (zpe) 8989.5 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8407.0 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/TZVP
ABC
6.84443 1.14073 0.97777

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.786 0.000
N2 0.063 -0.523 0.000
H3 -1.003 1.079 0.000
H4 -0.756 -1.119 0.000
H5 0.941 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30881.10502.07382.0051
N21.30881.92361.01301.0075
H31.10501.92362.21182.8580
H42.07381.01302.21181.7000
H52.00511.00752.85801.7000

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.077 C1 N2 H5 119.350
N2 C1 H3 105.360 H4 N2 H5 114.573
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability