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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: CCSD(T)/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/6-31+G**
 hartrees
Energy at 0K-2477.302761
Energy at 298.15K-2477.306812
HF Energy-2476.830377
Nuclear repulsion energy185.753897
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 CCSD(T)/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 A1 3208 3079        
2 A1 3095 2970        
3 A1 1518 1457        
4 A1 1381 1325        
5 A1 1015 974        
6 A1 591 567        
7 A1 211 202        
8 A2 3198 3069        
9 A2 1498 1437        
10 A2 936 899        
11 A2 134 129        
12 B1 3192 3063        
13 B1 1509 1448        
14 B1 969 930        
15 B1 149 143        
16 B2 3209 3079        
17 B2 3098 2973        
18 B2 1512 1451        
19 B2 1356 1301        
20 B2 895 859        
21 B2 603 578        

Unscaled Zero Point Vibrational Energy (zpe) 16638.6 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 15966.4 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 CCSD(T)/6-31+G**
ABC
0.36820 0.23034 0.14979

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.482
C2 0.000 1.452 -0.833
C3 0.000 -1.452 -0.833
H4 0.000 2.392 -0.282
H5 0.000 -2.392 -0.282
H6 0.893 1.395 -1.455
H7 -0.893 1.395 -1.455
H8 -0.893 -1.395 -1.455
H9 0.893 -1.395 -1.455

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.95861.95862.51142.51142.54862.54862.54862.5486
C21.95862.90381.08963.88341.09001.09003.04773.0477
C31.95862.90383.88341.08963.04773.04771.09001.0900
H42.51141.08963.88344.78451.77991.77994.06384.0638
H52.51143.88341.08964.78454.06384.06381.77991.7799
H62.54861.09003.04771.77994.06381.78583.31222.7895
H72.54861.09003.04771.77994.06381.78582.78953.3122
H82.54863.04771.09004.06381.77993.31222.78951.7858
H92.54863.04771.09004.06381.77992.78953.31221.7858

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.503 Se1 C2 H6 110.151
Se1 C2 H7 110.151 Se1 C3 H5 107.503
Se1 C3 H8 110.151 Se1 C3 H9 110.151
C2 Se1 C3 95.683 H4 C2 H6 109.498
H4 C2 H7 109.498 H5 C3 H8 109.498
H5 C3 H9 109.498 H6 C2 H7 110.000
H8 C3 H9 110.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability