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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-94.480591
Energy at 298.15K 
HF Energy-94.069520
Nuclear repulsion energy32.973162
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 MP2=FULL/aug-cc-pVTZ
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' 3498 3328 1.66      
2 A' 3193 3038 18.90      
3 A' 3106 2955 38.57      
4 A' 1684 1602 12.63      
5 A' 1496 1424 5.47      
6 A' 1370 1304 36.98      
7 A' 1069 1017 36.29      
8 A" 1166 1109 42.74      
9 A" 1094 1041 14.49      

Unscaled Zero Point Vibrational Energy (zpe) 8838.5 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 8408.9 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 MP2=FULL/aug-cc-pVTZ
ABC
6.64348 1.16426 0.99065

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.587 0.000
N2 0.056 -0.685 0.000
H3 -0.840 1.201 0.000
H4 1.007 1.104 0.000
H5 -0.899 -1.035 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27171.08651.08181.8826
N21.27172.08812.02521.0173
H31.08652.08811.84902.2376
H41.08182.02521.84902.8646
H51.88261.01732.23762.8646

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.166 N2 C1 H3 124.440
N2 C1 H4 118.530 H3 C1 H4 117.031
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability