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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD/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 CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-94.384648
Energy at 298.15K 
HF Energy-94.045699
Nuclear repulsion energy32.584615
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 CCSD/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' 3444 3318 1.91      
2 A' 3177 3061 25.34      
3 A' 3071 2959 38.19      
4 A' 1691 1629 13.99      
5 A' 1484 1430 5.40      
6 A' 1383 1332 35.66      
7 A' 1074 1034 31.81      
8 A" 1154 1112 45.54      
9 A" 1080 1041 13.26      

Unscaled Zero Point Vibrational Energy (zpe) 8779.7 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 8458.3 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 CCSD/aug-cc-pVDZ
ABC
6.45078 1.13913 0.96816

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.593 0.000
N2 0.057 -0.693 0.000
H3 -0.853 1.217 0.000
H4 1.022 1.119 0.000
H5 -0.911 -1.042 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28531.10361.09911.8994
N21.28532.11532.05281.0288
H31.10362.11531.87742.2593
H41.09912.05281.87742.8991
H51.89941.02882.25932.8991

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.836 N2 C1 H3 124.445
N2 C1 H4 118.632 H3 C1 H4 116.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability