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

using model chemistry: MP4/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-132.929613
Energy at 298.15K-132.933485
HF Energy-132.485262
Nuclear repulsion energy63.878276
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/cc-pVDZ
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' 3183 3077        
2 A' 3063 2962        
3 A' 3022 2922        
4 A' 2008 1942        
5 A' 1465 1417        
6 A' 1387 1341        
7 A' 1250 1208        
8 A' 1067 1032        
9 A' 923 893        
10 A' 429 415        
11 A" 3154 3050        
12 A" 1471 1422        
13 A" 1107 1071        
14 A" 780 754        
15 A" 179 173        

Unscaled Zero Point Vibrational Energy (zpe) 12243.9 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 11838.7 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/cc-pVDZ
ABC
1.88183 0.34573 0.30936

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.486 0.000
C2 -0.830 -0.789 0.000
N3 1.239 0.523 0.000
H4 -0.563 1.446 0.000
H5 -0.173 -1.674 0.000
H6 -1.479 -0.807 0.895
H7 -1.479 -0.807 -0.895

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.52071.23971.11392.16642.15812.1581
C21.52072.44982.25101.10231.10511.1051
N31.23972.44982.02532.61163.15513.1551
H41.11392.25102.02533.14472.59162.5916
H52.16641.10232.61163.14471.80431.8043
H62.15811.10513.15512.59161.80431.7892
H72.15811.10513.15512.59161.80431.7892

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 110.349 C1 C2 H6 109.527
C1 C2 H7 109.527 C2 C1 N3 124.805
C2 C1 H4 116.539 N3 C1 H4 118.656
H5 C2 H6 109.653 H5 C2 H7 109.653
H6 C2 H7 108.095
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability