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All results from a given calculation for CH3CHN (methylmethaniminyl radical)

using model chemistry: ROMP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/6-31+G**
 hartrees
Energy at 0K-132.893383
Energy at 298.15K-132.897251
HF Energy-132.475656
Nuclear repulsion energy63.914527
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 ROMP2/6-31+G**
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' 3250 3250        
2 A' 3130 3130        
3 A' 3120 3120        
4 A' 1717 1717        
5 A' 1525 1525        
6 A' 1436 1436        
7 A' 1279 1279        
8 A' 1090 1090        
9 A' 944 944        
10 A' 436 436        
11 A" 3223 3223        
12 A" 1523 1523        
13 A" 1094 1094        
14 A" 754 754        
15 A" 176 176        

Unscaled Zero Point Vibrational Energy (zpe) 12348.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12348.1 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 ROMP2/6-31+G**
ABC
1.87673 0.34717 0.30988

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.487 0.000
C2 -0.854 -0.756 0.000
N3 1.263 0.475 0.000
H4 -0.504 1.459 0.000
H5 -0.228 -1.645 0.000
H6 -1.493 -0.764 0.882
H7 -1.493 -0.764 -0.882

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.50791.26291.09492.14372.13832.1383
C21.50792.44872.24231.08711.08951.0895
N31.26292.44872.02222.59153.14773.1477
H41.09492.24232.02223.11582.58832.5883
H52.14371.08712.59153.11581.77581.7758
H62.13831.08953.14772.58831.77581.7650
H72.13831.08953.14772.58831.77581.7650

picture of methylmethaniminyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 110.346 C1 C2 H6 109.780
C1 C2 H7 109.780 C2 C1 N3 123.962
C2 C1 H4 118.102 N3 C1 H4 117.936
H5 C2 H6 109.351 H5 C2 H7 109.351
H6 C2 H7 108.195
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability