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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: B2PLYP=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 B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-93.173783
Energy at 298.15K-93.176617
HF Energy-93.137157
Nuclear repulsion energy31.879697
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 B2PLYP=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' 3807 3807 7.48 47.59 0.68 0.81
2 A' 3578 3578 2.29 89.81 0.18 0.30
3 A' 3144 3144 67.10 47.29 0.39 0.56
4 A' 1830 1830 9.64 16.62 0.66 0.79
5 A' 1539 1539 15.58 7.25 0.74 0.85
6 A' 1442 1442 12.47 10.15 0.20 0.34
7 A' 1103 1103 10.29 3.96 0.56 0.72
8 A" 1211 1211 2.70 0.86 0.75 0.86
9 A" 760 760 170.85 0.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9207.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9207.0 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 B2PLYP=FULL/STO-3G
ABC
6.39597 1.06884 0.91580

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.821 0.000
N2 0.064 -0.533 0.000
H3 -1.053 1.051 0.000
H4 -0.757 -1.192 0.000
H5 0.973 -1.050 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.35421.14052.17362.0794
N21.35421.93891.05231.0449
H31.14051.93892.26282.9184
H42.17361.05232.26281.7353
H52.07941.04492.91841.7353

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 128.731 C1 N2 H5 119.605
N2 C1 H3 101.672 H4 N2 H5 111.664
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability