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

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-132.986162
Energy at 298.15K-132.990189
HF Energy-132.517928
Nuclear repulsion energy64.391911
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 MP4/TZVP
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' 3178 3060        
2 A' 3073 2959        
3 A' 3027 2914        
4 A' 2022 1947        
5 A' 1508 1452        
6 A' 1405 1353        
7 A' 1290 1243        
8 A' 1076 1036        
9 A' 931 896        
10 A' 451 435        
11 A" 3150 3033        
12 A" 1499 1444        
13 A" 1135 1093        
14 A" 785 756        
15 A" 263 253        

Unscaled Zero Point Vibrational Energy (zpe) 12396.3 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 11936.4 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 MP4/TZVP
ABC
1.91472 0.35049 0.31371

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.484 0.000
C2 -0.823 -0.787 0.000
N3 1.228 0.523 0.000
H4 -0.558 1.432 0.000
H5 -0.173 -1.662 0.000
H6 -1.462 -0.805 0.886
H7 -1.462 -0.805 -0.886

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.51461.22841.10042.15292.14112.1411
C21.51462.43382.23531.09001.09241.0924
N31.22842.43382.00442.59513.12783.1278
H41.10042.23532.00443.11822.57052.5705
H52.15291.09002.59513.11821.78371.7837
H62.14111.09243.12782.57051.78371.7722
H72.14111.09243.12782.57051.78371.7722

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 110.435 C1 C2 H6 109.356
C1 C2 H7 109.356 C2 C1 N3 124.733
C2 C1 H4 116.581 N3 C1 H4 118.685
H5 C2 H6 109.626 H5 C2 H7 109.626
H6 C2 H7 108.409
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability