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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-17.116559
Energy at 298.15K-17.119478
HF Energy-16.835266
Nuclear repulsion energy19.204919
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' 3632 3460 24.48 77.16 0.67 0.80
2 A' 3463 3300 0.61 209.85 0.24 0.39
3 A' 2981 2841 135.76 161.81 0.47 0.64
4 A' 1740 1658 18.81 12.65 0.53 0.69
5 A' 1440 1372 28.21 12.20 0.57 0.73
6 A' 1415 1348 13.82 9.02 0.12 0.21
7 A' 1082 1031 20.39 6.35 0.56 0.72
8 A" 1187 1131 14.58 2.20 0.75 0.86
9 A" 817 778 207.57 0.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8877.8 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 8458.8 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
6.71290 1.11019 0.95264

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 0.063 0.799 0.000
N2 0.063 -0.530 0.000
H3 -1.012 1.080 0.000
H4 -0.759 -1.141 0.000
H5 0.954 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32901.11072.10612.0244
N21.32901.93601.02331.0161
H31.11071.93602.23512.8756
H42.10611.02332.23511.7165
H52.02441.01612.87561.7165

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.611 C1 N2 H5 118.759
N2 C1 H3 104.676 H4 N2 H5 114.630
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability