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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP4/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-94.339779
Energy at 298.15K-94.342681
HF Energy-93.997130
Nuclear repulsion energy32.464790
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 MP4/6-31G*
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' 3588 3505        
2 A' 3435 3355        
3 A' 2901 2834        
4 A' 1735 1695        
5 A' 1441 1408        
6 A' 1419 1387        
7 A' 1079 1054        
8 A" 1171 1144        
9 A" 802 783        

Unscaled Zero Point Vibrational Energy (zpe) 8785.6 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 8582.7 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/aug-cc-pVDZ
ABC
6.64459 1.10437 0.94697

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.800 0.000
N2 0.064 -0.532 0.000
H3 -1.022 1.090 0.000
H4 -0.764 -1.134 0.000
H5 0.952 -1.029 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.33211.12422.10342.0327
N21.33211.95201.02341.0175
H31.12421.95202.23852.8957
H42.10341.02342.23851.7194
H52.03271.01752.89571.7194

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.005 C1 N2 H5 119.192
N2 C1 H3 104.941 H4 N2 H5 114.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability