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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-94.413615
Energy at 298.15K-94.416540
HF Energy-94.026264
Nuclear repulsion energy32.986850
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/aug-cc-pVQZ
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' 3631 3448 39.03 67.81 0.69 0.82
2 A' 3482 3307 0.01 242.66 0.17 0.30
3 A' 3004 2853 83.45 149.65 0.42 0.60
4 A' 1694 1609 23.12 8.51 0.70 0.82
5 A' 1458 1385 14.66 21.01 0.16 0.27
6 A' 1403 1332 14.84 5.08 0.07 0.13
7 A' 1078 1023 19.68 6.50 0.22 0.36
8 A" 1181 1122 10.04 0.12 0.75 0.86
9 A" 827 786 147.83 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8878.8 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 8432.2 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/aug-cc-pVQZ
ABC
6.86594 1.14184 0.97902

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

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 -0.996 1.088 0.000
H4 -0.760 -1.116 0.000
H5 0.942 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30741.10112.07062.0035
N21.30741.92741.01371.0079
H31.10111.92742.21622.8600
H42.07061.01372.21621.7043
H52.00351.00792.86001.7043

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.795 C1 N2 H5 119.281
N2 C1 H3 105.987 H4 N2 H5 114.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability