return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHNH2 (aminomethylene)

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

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/STO-3G
 hartrees
Energy at 0K-92.862953
Energy at 298.15K-92.865810
HF Energy-92.763988
Nuclear repulsion energy31.981294
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/STO-3G
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' 3881 3450 6.55 41.95 0.70 0.83
2 A' 3662 3255 9.77 72.12 0.15 0.27
3 A' 3208 2852 69.97 45.27 0.37 0.54
4 A' 1858 1651 13.27 12.18 0.71 0.83
5 A' 1567 1393 14.68 6.57 0.75 0.85
6 A' 1508 1341 14.60 17.57 0.25 0.40
7 A' 1119 995 7.24 2.90 0.59 0.75
8 A" 1259 1119 1.28 0.76 0.75 0.86
9 A" 782 695 167.45 0.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9422.3 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8375.5 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/STO-3G
ABC
6.40382 1.07792 0.92262

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.817 0.000
N2 0.064 -0.531 0.000
H3 -1.051 1.051 0.000
H4 -0.759 -1.182 0.000
H5 0.972 -1.049 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.34811.13942.16222.0748
N21.34811.93571.05001.0445
H31.13941.93572.25222.9154
H42.16221.05002.25221.7360
H52.07481.04452.91541.7360

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 128.319 C1 N2 H5 119.728
N2 C1 H3 101.861 H4 N2 H5 111.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability