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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-16.981674
Energy at 298.15K-16.984629
HF Energy-16.794338
Nuclear repulsion energy18.922207
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/CEP-121G
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' 3606 3519 20.27 74.87 0.68 0.81
2 A' 3422 3340 0.83 211.64 0.25 0.39
3 A' 2829 2761 176.03 180.95 0.47 0.64
4 A' 1770 1728 19.53 15.30 0.47 0.64
5 A' 1446 1411 42.72 10.77 0.75 0.85
6 A' 1339 1307 26.64 16.23 0.16 0.27
7 A' 1095 1068 19.71 7.36 0.63 0.77
8 A" 1167 1139 18.21 2.00 0.75 0.86
9 A" 944 921 266.13 0.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8808.1 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8596.7 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/CEP-121G
ABC
6.60542 1.06448 0.91674

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.815 0.000
N2 0.064 -0.545 0.000
H3 -1.025 1.111 0.000
H4 -0.762 -1.153 0.000
H5 0.959 -1.028 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.35991.12812.13362.0489
N21.35991.98171.02501.0172
H31.12811.98172.27872.9173
H42.13361.02502.27871.7252
H52.04891.01722.91731.7252

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.347 C1 N2 H5 118.356
N2 C1 H3 105.219 H4 N2 H5 115.298
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability