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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2/aug-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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-94.303114
Energy at 298.15K-94.306034
HF Energy-93.997740
Nuclear repulsion energy32.621677
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-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' 3623 3475 34.48 70.46 0.70 0.82
2 A' 3464 3322 0.02 240.59 0.17 0.29
3 A' 2986 2863 99.80 159.61 0.45 0.62
4 A' 1694 1625 22.40 8.25 0.72 0.84
5 A' 1441 1382 16.89 23.48 0.16 0.28
6 A' 1393 1335 15.10 2.44 0.14 0.24
7 A' 1073 1029 18.62 6.00 0.28 0.44
8 A" 1166 1119 11.20 0.35 0.75 0.86
9 A" 818 785 152.82 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8829.4 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8467.3 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-pVDZ
ABC
6.70351 1.11639 0.95701

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.794 0.000
N2 0.064 -0.529 0.000
H3 -1.013 1.093 0.000
H4 -0.764 -1.129 0.000
H5 0.951 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32351.11722.09372.0234
N21.32351.94671.02201.0160
H31.11721.94672.23542.8876
H42.09371.02202.23541.7180
H52.02341.01602.88761.7180

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.922 C1 N2 H5 119.164
N2 C1 H3 105.488 H4 N2 H5 114.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability