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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: SVWN/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 SVWN/cc-pVDZ
 hartrees
Energy at 0K-2478.208064
Energy at 298.15K-2478.212056
HF Energy-2478.208064
Nuclear repulsion energy187.137572
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 SVWN/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 3103 3079 2.79      
2 A1 2976 2953 19.00      
3 A1 1377 1366 0.46      
4 A1 1228 1218 0.36      
5 A1 926 919 19.98      
6 A1 611 606 0.26      
7 A1 200 199 0.04      
8 A2 3092 3067 0.00      
9 A2 1354 1343 0.00      
10 A2 845 838 0.00      
11 A2 165 164 0.00      
12 B1 3082 3057 7.51      
13 B1 1362 1352 20.96      
14 B1 879 872 15.77      
15 B1 152 151 0.53      
16 B2 3105 3080 0.01      
17 B2 2983 2959 14.43      
18 B2 1368 1358 24.23      
19 B2 1205 1195 2.45      
20 B2 807 801 1.26      
21 B2 622 617 2.34      

Unscaled Zero Point Vibrational Energy (zpe) 15719.8 cm-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 15595.6 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 SVWN/cc-pVDZ
ABC
0.37662 0.23369 0.15292

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.475
C2 0.000 1.436 -0.819
C3 0.000 -1.436 -0.819
H4 0.000 2.388 -0.253
H5 0.000 -2.388 -0.253
H6 0.909 1.391 -1.451
H7 -0.909 1.391 -1.451
H8 -0.909 -1.391 -1.451
H9 0.909 -1.391 -1.451

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.93291.93292.49622.49622.54392.54392.54392.5439
C21.93292.87261.10743.86601.10841.10843.03653.0365
C31.93292.87263.86601.10743.03653.03651.10841.1084
H42.49621.10743.86604.77591.80491.80494.06754.0675
H52.49623.86601.10744.77594.06754.06751.80491.8049
H62.54391.10843.03651.80494.06751.81803.32352.7822
H72.54391.10843.03651.80494.06751.81802.78223.3235
H82.54393.03651.10844.06751.80493.32352.78221.8180
H92.54393.03651.10844.06751.80492.78223.32351.8180

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