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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2=FULL/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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-94.308404
Energy at 298.15K-94.311325
HF Energy-93.997837
Nuclear repulsion energy32.648089
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/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' 3626 3514 34.53 70.34 0.70 0.82
2 A' 3467 3360 0.02 240.80 0.17 0.30
3 A' 2991 2899 98.76 158.90 0.45 0.62
4 A' 1696 1644 22.50 8.22 0.72 0.84
5 A' 1444 1400 16.38 23.16 0.17 0.29
6 A' 1394 1351 15.35 2.71 0.13 0.22
7 A' 1074 1041 18.69 5.98 0.28 0.44
8 A" 1168 1132 11.21 0.34 0.75 0.86
9 A" 821 796 152.68 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8840.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8568.0 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/aug-cc-pVDZ
ABC
6.71636 1.11814 0.95856

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 -1.012 1.092 0.000
H4 -0.764 -1.128 0.000
H5 0.950 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32231.11622.09212.0220
N21.32231.94541.02141.0153
H31.11621.94542.23432.8856
H42.09211.02142.23431.7167
H52.02201.01532.88561.7167

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.928 C1 N2 H5 119.175
N2 C1 H3 105.527 H4 N2 H5 114.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability