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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/3-21G
 hartrees
Energy at 0K-93.905478
Energy at 298.15K 
HF Energy-93.840964
Nuclear repulsion energy32.450794
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=FULLultrafine/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' 3512 3512 12.68 95.29 0.54 0.70
2 A' 3323 3323 15.99 260.32 0.29 0.45
3 A' 2837 2837 145.94 119.80 0.45 0.62
4 A' 1770 1770 8.36 29.40 0.44 0.61
5 A' 1452 1452 34.06 13.00 0.75 0.86
6 A' 1345 1345 6.14 3.48 0.07 0.13
7 A' 1098 1098 26.39 12.00 0.63 0.77
8 A" 1174 1174 10.48 0.83 0.75 0.86
9 A" 910 910 247.44 1.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8710.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8710.3 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=FULLultrafine/3-21G
ABC
6.74748 1.09881 0.94493

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.799 0.000
N2 0.062 -0.532 0.000
H3 -1.013 1.110 0.000
H4 -0.752 -1.158 0.000
H5 0.954 -1.023 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.33151.11902.11972.0285
N21.33151.96251.02691.0175
H31.11901.96252.28232.9008
H42.11971.02692.28231.7112
H52.02851.01752.90081.7112

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.523 C1 N2 H5 118.828
N2 C1 H3 106.102 H4 N2 H5 113.649
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability