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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: MP4=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-2479.870608
Energy at 298.15K-2479.874696
HF Energy-2479.140960
Nuclear repulsion energy187.423511
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/cc-pVTZ
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 3155 3038        
2 A1 3069 2955        
3 A1 1493 1438        
4 A1 1331 1282        
5 A1 974 938        
6 A1 613 590        
7 A1 211 204        
8 A2 3152 3035        
9 A2 1474 1419        
10 A2 893 860        
11 A2 154 149        
12 B1 3145 3029        
13 B1 1483 1428        
14 B1 926 892        
15 B1 152 146        
16 B2 3156 3039        
17 B2 3074 2960        
18 B2 1486 1431        
19 B2 1307 1259        
20 B2 852 820        
21 B2 631 607        

Unscaled Zero Point Vibrational Energy (zpe) 16365.5 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 15758.3 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/cc-pVTZ
ABC
0.37599 0.23421 0.15268

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.476
C2 0.000 1.439 -0.824
C3 0.000 -1.439 -0.824
H4 0.000 2.374 -0.273
H5 0.000 -2.374 -0.273
H6 0.891 1.386 -1.441
H7 -0.891 1.386 -1.441
H8 -0.891 -1.386 -1.441
H9 0.891 -1.386 -1.441

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.93901.93902.48932.48932.52772.52772.52772.5277
C21.93902.87741.08543.85221.08531.08533.02513.0251
C31.93902.87743.85221.08543.02513.02511.08531.0853
H42.48931.08543.85224.74791.77071.77074.03634.0363
H52.48933.85221.08544.74794.03634.03631.77071.7707
H62.52771.08533.02511.77074.03631.78243.29482.7710
H72.52771.08533.02511.77074.03631.78242.77103.2948
H82.52773.02511.08534.03631.77073.29482.77101.7824
H92.52773.02511.08534.03631.77072.77103.29481.7824

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.401 Se1 C2 H6 110.173
Se1 C2 H7 110.173 Se1 C3 H5 107.401
Se1 C3 H8 110.173 Se1 C3 H9 110.173
C2 Se1 C3 95.802 H4 C2 H6 109.320
H4 C2 H7 109.320 H5 C3 H8 109.320
H5 C3 H9 109.320 H6 C2 H7 110.395
H8 C3 H9 110.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability