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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-94.306282
Energy at 298.15K-94.309213
HF Energy-93.990844
Nuclear repulsion energy32.849005
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 MP3/6-31+G**
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' 3726 3467 34.44      
2 A' 3581 3332 0.54      
3 A' 3032 2821 119.93      
4 A' 1767 1644 26.32      
5 A' 1478 1375 29.96      
6 A' 1448 1348 40.11      
7 A' 1108 1031 18.13      
8 A" 1185 1102 10.99      
9 A" 831 773 196.98      

Unscaled Zero Point Vibrational Energy (zpe) 9077.3 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8446.4 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 MP3/6-31+G**
ABC
6.84728 1.12893 0.96915

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.791 0.000
N2 0.063 -0.526 0.000
H3 -1.002 1.079 0.000
H4 -0.755 -1.125 0.000
H5 0.941 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31671.10332.08302.0122
N21.31671.92581.01341.0078
H31.10331.92582.21762.8600
H42.08301.01342.21761.6992
H52.01221.00782.86001.6992

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.251 C1 N2 H5 119.318
N2 C1 H3 105.120 H4 N2 H5 114.431
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability