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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-94.341848
Energy at 298.15K-94.344776
HF Energy-93.990629
Nuclear repulsion energy32.942753
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/6-31G(2df,p)
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' 3667 3447 28.33 71.11 0.65 0.79
2 A' 3522 3310 0.26 161.61 0.21 0.34
3 A' 3031 2849 90.13 105.61 0.40 0.57
4 A' 1709 1606 16.07 12.39 0.50 0.67
5 A' 1472 1384 11.77 15.53 0.30 0.46
6 A' 1426 1340 14.70 5.39 0.54 0.70
7 A' 1083 1018 20.32 4.96 0.56 0.72
8 A" 1200 1128 9.99 0.90 0.75 0.86
9 A" 834 784 157.42 0.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8971.8 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 8432.6 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 MP2=FULL/6-31G(2df,p)
ABC
6.86378 1.13811 0.97624

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.787 0.000
N2 0.062 -0.522 0.000
H3 -1.004 1.077 0.000
H4 -0.750 -1.129 0.000
H5 0.942 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30951.10472.08172.0068
N21.30951.92171.01401.0087
H31.10471.92172.22072.8577
H42.08171.01402.22071.6949
H52.00681.00872.85771.6949

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.787 C1 N2 H5 119.357
N2 C1 H3 105.187 H4 N2 H5 113.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability