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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-88.426262
Energy at 298.15K-88.430194
HF Energy-88.201140
Nuclear repulsion energy58.638435
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 MP2/LANL2DZ
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 3167 3050 18.97      
2 A1 3041 2929 31.42      
3 A1 1515 1459 0.91      
4 A1 1404 1352 1.20      
5 A1 1021 983 30.60      
6 A1 564 544 0.00      
7 A1 210 202 0.04      
8 A2 3169 3052 0.00      
9 A2 1487 1432 0.00      
10 A2 935 901 0.00      
11 A2 100 96 0.00      
12 B1 3166 3049 51.84      
13 B1 1496 1441 17.18      
14 B1 967 931 22.95      
15 B1 133 128 0.42      
16 B2 3168 3051 9.31      
17 B2 3045 2933 45.27      
18 B2 1505 1450 14.96      
19 B2 1378 1327 1.77      
20 B2 896 863 0.33      
21 B2 592 570 2.01      

Unscaled Zero Point Vibrational Energy (zpe) 16479.3 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 15871.2 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 MP2/LANL2DZ
ABC
0.35209 0.21783 0.14203

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.493
C2 0.000 1.495 -0.854
C3 0.000 -1.495 -0.854
H4 0.000 2.441 -0.290
H5 0.000 -2.441 -0.290
H6 0.903 1.445 -1.482
H7 -0.903 1.445 -1.482
H8 -0.903 -1.445 -1.482
H9 0.903 -1.445 -1.482

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se12.01292.01292.56382.56382.60872.60872.60872.6087
C22.01292.99091.10193.97721.10121.10123.13923.1392
C32.01292.99093.97721.10193.13923.13921.10121.1012
H42.56381.10193.97724.88301.79781.79784.16434.1643
H52.56383.97721.10194.88304.16434.16431.79781.7978
H62.60871.10123.13921.79784.16431.80623.40762.8895
H72.60871.10123.13921.79784.16431.80622.88953.4076
H82.60873.13921.10124.16431.79783.40762.88951.8062
H92.60873.13921.10124.16431.79782.88953.40761.8062

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.137 Se1 C2 H6 110.337
Se1 C2 H7 110.337 Se1 C3 H5 107.137
Se1 C3 H8 110.337 Se1 C3 H9 110.337
C2 Se1 C3 95.960 H4 C2 H6 109.385
H4 C2 H7 109.385 H5 C3 H8 109.385
H5 C3 H9 109.385 H6 C2 H7 110.200
H8 C3 H9 110.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability