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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-94.300823
Energy at 298.15K-94.303733
HF Energy-93.989227
Nuclear repulsion energy32.678416
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/cc-pVDZ
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' 3658 3467 24.75      
2 A' 3517 3334 0.16      
3 A' 2949 2795 142.21      
4 A' 1701 1613 21.95      
5 A' 1475 1398 13.09      
6 A' 1416 1342 19.02      
7 A' 1076 1020 16.77      
8 A" 1177 1116 11.10      
9 A" 781 740 161.89      

Unscaled Zero Point Vibrational Energy (zpe) 8874.9 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8412.5 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/cc-pVDZ
ABC
6.68535 1.12349 0.96185

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.793 0.000
N2 0.064 -0.526 0.000
H3 -1.022 1.082 0.000
H4 -0.758 -1.133 0.000
H5 0.950 -1.023 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31851.12342.09392.0209
N21.31851.94021.02171.0167
H31.12341.94022.23142.8850
H42.09391.02172.23141.7116
H52.02091.01672.88501.7116

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.489 C1 N2 H5 119.298
N2 C1 H3 104.939 H4 N2 H5 114.213
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability