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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: QCISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-2479.513085
Energy at 298.15K-2479.517177
HF Energy-2479.035920
Nuclear repulsion energy185.424830
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 QCISD/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3177 3048 10.37      
2 A1 3067 2943 24.83      
3 A1 1482 1421 0.07      
4 A1 1336 1282 3.71      
5 A1 983 943 16.28      
6 A1 607 582 0.21      
7 A1 216 207 0.00      
8 A2 3171 3042 0.00      
9 A2 1460 1401 0.00      
10 A2 905 868 0.00      
11 A2 153 146 0.00      
12 B1 3166 3037 23.71      
13 B1 1469 1410 10.98      
14 B1 935 897 9.23      
15 B1 154 148 0.35      
16 B2 3177 3048 4.02      
17 B2 3070 2945 27.65      
18 B2 1475 1415 13.61      
19 B2 1312 1258 14.80      
20 B2 865 830 0.29      
21 B2 625 600 1.01      

Unscaled Zero Point Vibrational Energy (zpe) 16402.1 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15736.2 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 QCISD/cc-pVDZ
ABC
0.37002 0.22864 0.14958

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.480
C2 0.000 1.455 -0.828
C3 0.000 -1.455 -0.828
H4 0.000 2.404 -0.267
H5 0.000 -2.404 -0.267
H6 0.904 1.408 -1.459
H7 -0.904 1.408 -1.459
H8 -0.904 -1.408 -1.459
H9 0.904 -1.408 -1.459

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.95641.95642.51702.51702.56102.56102.56102.5610
C21.95642.90971.10293.89941.10321.10323.06773.0677
C31.95642.90973.89941.10293.06773.06771.10321.1032
H42.51701.10293.89944.80781.79751.79754.09514.0951
H52.51703.89941.10294.80784.09514.09511.79751.7975
H62.56101.10323.06771.79754.09511.80753.34632.8161
H72.56101.10323.06771.79754.09511.80752.81613.3463
H82.56103.06771.10324.09511.79753.34632.81611.8075
H92.56103.06771.10324.09511.79752.81613.34631.8075

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.418 Se1 C2 H6 110.537
Se1 C2 H7 110.537 Se1 C3 H5 107.418
Se1 C3 H8 110.537 Se1 C3 H9 110.537
C2 Se1 C3 96.083 H4 C2 H6 109.134
H4 C2 H7 109.134 H5 C3 H8 109.134
H5 C3 H9 109.134 H6 C2 H7 110.022
H8 C3 H9 110.022
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability