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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3=FULL/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 MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-94.328708
Energy at 298.15K-94.331627
HF Energy-93.997989
Nuclear repulsion energy32.681138
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=FULL/aug-cc-pVDZ
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' 3654 3654 29.78      
2 A' 3515 3515 0.05      
3 A' 2961 2961 109.63      
4 A' 1718 1718 30.33      
5 A' 1454 1454 22.87      
6 A' 1411 1411 17.16      
7 A' 1083 1083 17.10      
8 A" 1160 1160 11.11      
9 A" 810 810 157.95      

Unscaled Zero Point Vibrational Energy (zpe) 8882.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8882.4 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=FULL/aug-cc-pVDZ
ABC
6.72197 1.12042 0.96035

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.793 0.000
N2 0.064 -0.529 0.000
H3 -1.014 1.092 0.000
H4 -0.762 -1.123 0.000
H5 0.947 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32121.11892.08672.0204
N21.32121.94611.01821.0130
H31.11891.94612.22932.8853
H42.08671.01822.22931.7125
H52.02041.01302.88531.7125

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.758 C1 N2 H5 119.308
N2 C1 H3 105.492 H4 N2 H5 114.934
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability