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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP4=FULL/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 MP4=FULL/3-21G
 hartrees
Energy at 0K-93.664056
Energy at 298.15K-93.666997
HF Energy-93.450811
Nuclear repulsion energy32.242874
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 MP4=FULL/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3504 3430        
2 A' 3337 3266        
3 A' 2740 2682        
4 A' 1772 1735        
5 A' 1442 1411        
6 A' 1321 1293        
7 A' 1088 1065        
8 A" 1171 1146        
9 A" 909 890        

Unscaled Zero Point Vibrational Energy (zpe) 8642.1 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8458.9 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 MP4=FULL/3-21G
ABC
6.65721 1.08323 0.93164

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.806 0.000
N2 0.063 -0.537 0.000
H3 -1.024 1.111 0.000
H4 -0.754 -1.160 0.000
H5 0.957 -1.027 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.34331.12922.12902.0392
N21.34331.97431.02731.0194
H31.12921.97432.28662.9145
H42.12901.02732.28661.7165
H52.03921.01942.91451.7165

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.311 C1 N2 H5 118.695
N2 C1 H3 105.650 H4 N2 H5 113.994
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability