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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-2479.577625
Energy at 298.15K-2479.581649
HF Energy-2479.042452
Nuclear repulsion energy185.168136
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 MP4=FULL/aug-cc-pVDZ
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 3153 3075        
2 A1 3037 2962        
3 A1 1458 1421        
4 A1 1314 1281        
5 A1 968 944        
6 A1 597 582        
7 A1 206 201        
8 A2 3143 3065        
9 A2 1439 1403        
10 A2 885 863        
11 A2 139 136        
12 B1 3137 3059        
13 B1 1450 1414        
14 B1 917 894        
15 B1 150 146        
16 B2 3154 3075        
17 B2 3041 2966        
18 B2 1451 1415        
19 B2 1291 1259        
20 B2 852 831        
21 B2 615 600        

Unscaled Zero Point Vibrational Energy (zpe) 16197.5 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 15795.8 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 MP4=FULL/aug-cc-pVDZ
ABC
0.36444 0.22994 0.14923

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.484
C2 0.000 1.451 -0.836
C3 0.000 -1.451 -0.836
H4 0.000 2.404 -0.284
H5 0.000 -2.404 -0.284
H6 0.905 1.392 -1.462
H7 -0.905 1.392 -1.462
H8 -0.905 -1.392 -1.462
H9 0.905 -1.392 -1.462

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.96211.96212.52422.52422.55812.55812.55812.5581
C21.96212.90251.10163.89511.10191.10193.04853.0485
C31.96212.90253.89511.10163.04853.04851.10191.1019
H42.52421.10163.89514.80891.79781.79784.07654.0765
H52.52423.89511.10164.80894.07654.07651.79781.7978
H62.55811.10193.04851.79784.07651.81003.32032.7836
H72.55811.10193.04851.79784.07651.81002.78363.3203
H82.55813.04851.10194.07651.79783.32032.78361.8100
H92.55813.04851.10194.07651.79782.78363.32031.8100

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.618 Se1 C2 H6 110.015
Se1 C2 H7 110.015 Se1 C3 H5 107.618
Se1 C3 H8 110.015 Se1 C3 H9 110.015
C2 Se1 C3 95.404 H4 C2 H6 109.352
H4 C2 H7 109.352 H5 C3 H8 109.352
H5 C3 H9 109.352 H6 C2 H7 110.437
H8 C3 H9 110.437
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability