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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-93.638595
Energy at 298.15K-93.641552
HF Energy-93.451552
Nuclear repulsion energy32.412339
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/3-21G
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' 3557 3396 20.37 82.95 0.59 0.74
2 A' 3393 3239 1.01 181.17 0.25 0.40
3 A' 2850 2721 150.96 114.21 0.41 0.58
4 A' 1797 1716 12.97 19.86 0.47 0.64
5 A' 1462 1396 34.35 14.65 0.75 0.86
6 A' 1368 1306 7.04 10.09 0.12 0.21
7 A' 1108 1058 22.52 8.88 0.70 0.82
8 A" 1199 1145 9.07 0.87 0.75 0.86
9 A" 935 893 256.32 0.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8834.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8435.0 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/3-21G
ABC
6.74462 1.09442 0.94163

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.800 0.000
N2 0.062 -0.535 0.000
H3 -1.012 1.116 0.000
H4 -0.754 -1.153 0.000
H5 0.954 -1.023 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.33511.11982.11702.0296
N21.33511.96941.02401.0165
H31.11981.96942.28332.9050
H42.11701.02402.28331.7129
H52.02961.01652.90501.7129

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.134 C1 N2 H5 118.705
N2 C1 H3 106.360 H4 N2 H5 114.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability