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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD=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 CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-94.389644
Energy at 298.15K 
HF Energy-94.045834
Nuclear repulsion energy32.607944
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=FULL/aug-cc-pVDZ
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' 3448 3448 1.86      
2 A' 3182 3182 25.15      
3 A' 3076 3076 38.08      
4 A' 1695 1695 14.06      
5 A' 1487 1487 5.47      
6 A' 1384 1384 35.73      
7 A' 1075 1075 31.98      
8 A" 1155 1155 45.57      
9 A" 1081 1081 13.26      

Unscaled Zero Point Vibrational Energy (zpe) 8792.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8792.1 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=FULL/aug-cc-pVDZ
ABC
6.46257 1.14062 0.96951

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.592 0.000
N2 0.057 -0.692 0.000
H3 -0.852 1.216 0.000
H4 1.021 1.119 0.000
H5 -0.910 -1.042 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28441.10271.09821.8986
N21.28442.11362.05131.0280
H31.10272.11361.87582.2583
H41.09822.05131.87582.8973
H51.89861.02802.25832.8973

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.883 N2 C1 H3 124.440
N2 C1 H4 118.639 H3 C1 H4 116.921
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability