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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/Def2TZVPP
 hartrees
Energy at 0K-94.417865
Energy at 298.15K-94.420789
HF Energy-94.022551
Nuclear repulsion energy33.011524
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 MP2=FULL/Def2TZVPP
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' 3636 3636 35.05 72.71 0.68 0.81
2 A' 3487 3487 0.03 208.62 0.20 0.33
3 A' 3003 3003 88.74 142.22 0.44 0.61
4 A' 1697 1697 20.01 10.06 0.58 0.73
5 A' 1462 1462 12.06 17.36 0.26 0.41
6 A' 1410 1410 17.28 1.50 0.72 0.84
7 A' 1079 1079 19.27 5.23 0.48 0.65
8 A" 1191 1191 10.66 1.55 0.75 0.86
9 A" 826 826 155.96 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8894.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8894.5 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 MP2=FULL/Def2TZVPP
ABC
6.88201 1.14324 0.98038

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.784 0.000
N2 0.062 -0.523 0.000
H3 -0.995 1.085 0.000
H4 -0.758 -1.116 0.000
H5 0.941 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30671.09962.07012.0026
N21.30671.92411.01281.0071
H31.09961.92412.21402.8564
H42.07011.01282.21401.7016
H52.00261.00712.85641.7016

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.901 C1 N2 H5 119.311
N2 C1 H3 105.866 H4 N2 H5 114.788
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability