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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: MP2/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-23.761399
Energy at 298.15K-23.765289
HF Energy-23.550101
Nuclear repulsion energy40.981150
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/CEP-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 A1 3172 3065 31.38      
2 A1 3044 2941 43.89      
3 A1 1491 1441 1.42      
4 A1 1389 1342 4.38      
5 A1 1003 969 31.86      
6 A1 558 539 0.03      
7 A1 202 195 0.00      
8 A2 3172 3065 0.00      
9 A2 1464 1414 0.00      
10 A2 920 889 0.00      
11 A2 102 99 0.00      
12 B1 3168 3061 69.12      
13 B1 1470 1421 20.83      
14 B1 952 920 23.53      
15 B1 128 124 0.26      
16 B2 3172 3065 16.40      
17 B2 3047 2944 56.79      
18 B2 1482 1432 14.78      
19 B2 1364 1318 5.14      
20 B2 878 848 0.13      
21 B2 582 563 0.91      

Unscaled Zero Point Vibrational Energy (zpe) 16379.7 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 15827.7 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/CEP-31G
ABC
0.35099 0.21629 0.14131

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.493
C2 0.000 1.500 -0.856
C3 0.000 -1.500 -0.856
H4 0.000 2.448 -0.281
H5 0.000 -2.448 -0.281
H6 0.910 1.452 -1.486
H7 -0.910 1.452 -1.486
H8 -0.910 -1.452 -1.486
H9 0.910 -1.452 -1.486

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se12.01752.01752.56742.56742.61822.61822.61822.6182
C22.01753.00071.10843.98991.10821.10823.15323.1532
C32.01753.00073.98991.10843.15323.15321.10821.1082
H42.56741.10843.98994.89591.80921.80924.18234.1823
H52.56743.98991.10844.89594.18234.18231.80921.8092
H62.61821.10823.15321.80924.18231.81993.42732.9042
H72.61821.10823.15321.80924.18231.81992.90423.4273
H82.61823.15321.10824.18231.80923.42732.90421.8199
H92.61823.15321.10824.18231.80922.90423.42731.8199

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 106.800 Se1 C2 H6 110.371
Se1 C2 H7 110.371 Se1 C3 H5 106.800
Se1 C3 H8 110.371 Se1 C3 H9 110.371
C2 Se1 C3 96.090 H4 C2 H6 109.415
H4 C2 H7 109.415 H5 C3 H8 109.415
H5 C3 H9 109.415 H6 C2 H7 110.393
H8 C3 H9 110.393
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability