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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-2479.680013
Energy at 298.15K-2479.683984
HF Energy-2479.088369
Nuclear repulsion energy185.582617
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)/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 A1 3173 3054        
2 A1 3066 2951        
3 A1 1493 1437        
4 A1 1357 1306        
5 A1 988 951        
6 A1 590 568        
7 A1 211 203        
8 A2 3167 3048        
9 A2 1464 1409        
10 A2 902 869        
11 A2 105 101        
12 B1 3161 3043        
13 B1 1474 1419        
14 B1 939 903        
15 B1 141 136        
16 B2 3173 3054        
17 B2 3069 2954        
18 B2 1486 1430        
19 B2 1332 1282        
20 B2 868 835        
21 B2 608 585        

Unscaled Zero Point Vibrational Energy (zpe) 16382.6 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 15768.2 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)/TZVP
ABC
0.36902 0.22915 0.14946

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.481
C2 0.000 1.456 -0.833
C3 0.000 -1.456 -0.833
H4 0.000 2.392 -0.275
H5 0.000 -2.392 -0.275
H6 0.895 1.402 -1.452
H7 -0.895 1.402 -1.452
H8 -0.895 -1.402 -1.452
H9 0.895 -1.402 -1.452

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.96091.96092.50872.50872.55022.55022.55022.5502
C21.96092.91191.08993.88841.08991.08993.05843.0584
C31.96092.91193.88841.08993.05843.05841.08991.0899
H42.50871.08993.88844.78441.77971.77974.07254.0725
H52.50873.88841.08994.78444.07254.07251.77971.7797
H62.55021.08993.05841.77974.07251.79033.32712.8044
H72.55021.08993.05841.77974.07251.79032.80443.3271
H82.55023.05841.08994.07251.77973.32712.80441.7903
H92.55023.05841.08994.07251.77972.80443.32711.7903

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.153 Se1 C2 H6 110.127
Se1 C2 H7 110.127 Se1 C3 H5 107.153
Se1 C3 H8 110.127 Se1 C3 H9 110.127
C2 Se1 C3 95.889 H4 C2 H6 109.469
H4 C2 H7 109.469 H5 C3 H8 109.469
H5 C3 H9 109.469 H6 C2 H7 110.432
H8 C3 H9 110.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability