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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/6-31G**
 hartrees
Energy at 0K-132.885145
Energy at 298.15K-132.889029
HF Energy-132.471773
Nuclear repulsion energy63.955866
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 ROMP2/6-31G**
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' 3260 3260        
2 A' 3139 3139        
3 A' 3126 3126        
4 A' 1730 1730        
5 A' 1537 1537        
6 A' 1443 1443        
7 A' 1286 1286        
8 A' 1095 1095        
9 A' 948 948        
10 A' 435 435        
11 A" 3231 3231        
12 A" 1540 1540        
13 A" 1101 1101        
14 A" 758 758        
15 A" 185 185        

Unscaled Zero Point Vibrational Energy (zpe) 12406.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12406.9 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 ROMP2/6-31G**
ABC
1.87541 0.34790 0.31039

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.488 0.000
C2 -0.852 -0.755 0.000
N3 1.262 0.475 0.000
H4 -0.509 1.457 0.000
H5 -0.224 -1.641 0.000
H6 -1.492 -0.767 0.882
H7 -1.492 -0.767 -0.882

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.50751.26171.09442.14122.13972.1397
C21.50752.44582.23841.08641.08901.0890
N31.26172.44582.02512.58533.14653.1465
H41.09442.23842.02513.11112.58612.5861
H52.14121.08642.58533.11111.77441.7744
H62.13971.08903.14652.58611.77441.7631
H72.13971.08903.14652.58611.77441.7631

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 110.213 C1 C2 H6 109.940
C1 C2 H7 109.940 C2 C1 N3 123.823
C2 C1 H4 117.823 N3 C1 H4 118.354
H5 C2 H6 109.310 H5 C2 H7 109.310
H6 C2 H7 108.090
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability