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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: QCISD/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-94.365119
Energy at 298.15K 
HF Energy-94.037470
Nuclear repulsion energy32.582753
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 QCISD/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' 3436 3297 3.90      
2 A' 3172 3044 37.43      
3 A' 3068 2944 39.05      
4 A' 1708 1639 16.16      
5 A' 1489 1428 3.17      
6 A' 1394 1337 39.40      
7 A' 1078 1034 31.31      
8 A" 1169 1121 43.43      
9 A" 1076 1032 12.08      

Unscaled Zero Point Vibrational Energy (zpe) 8794.9 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8437.8 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 QCISD/cc-pVDZ
ABC
6.41086 1.14183 0.96920

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.589 0.000
N2 0.057 -0.694 0.000
H3 -0.847 1.229 0.000
H4 1.025 1.118 0.000
H5 -0.921 -1.025 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28331.10721.10271.8872
N21.28332.12452.05401.0324
H31.10722.12451.87522.2545
H41.10272.05401.87522.8942
H51.88721.03242.25452.8942

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 108.680 N2 C1 H3 125.266
N2 C1 H4 118.627 H3 C1 H4 116.107
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability