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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3/6-311+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 MP3/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.393781
Energy at 298.15K-94.396705
HF Energy-94.018188
Nuclear repulsion energy32.989557
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 MP3/6-311+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' 3678 3678 34.43      
2 A' 3547 3547 0.22      
3 A' 2979 2979 91.64      
4 A' 1725 1725 30.73      
5 A' 1472 1472 20.89      
6 A' 1424 1424 18.60      
7 A' 1090 1090 18.28      
8 A" 1174 1174 10.05      
9 A" 818 818 157.43      

Unscaled Zero Point Vibrational Energy (zpe) 8953.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8953.7 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 MP3/6-311+G(3df,2p)
ABC
6.86769 1.14161 0.97889

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.784 0.000
N2 0.063 -0.523 0.000
H3 -0.999 1.088 0.000
H4 -0.758 -1.114 0.000
H5 0.939 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30761.10442.06802.0042
N21.30761.92961.01141.0064
H31.10441.92962.21452.8621
H42.06801.01142.21451.7004
H52.00421.00642.86211.7004

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.706 C1 N2 H5 119.450
N2 C1 H3 105.954 H4 N2 H5 114.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability