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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**
 hartrees
Energy at 0K-2477.292779
Energy at 298.15K-2477.296922
HF Energy-2476.830760
Nuclear repulsion energy187.255750
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=FULL/6-31+G**
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 3252 3054 7.52      
2 A1 3129 2939 25.88      
3 A1 1528 1435 0.42      
4 A1 1394 1309 4.04      
5 A1 1029 967 18.28      
6 A1 617 580 0.25      
7 A1 215 202 0.00      
8 A2 3245 3048 0.00      
9 A2 1506 1415 0.00      
10 A2 951 894 0.00      
11 A2 146 138 0.00      
12 B1 3238 3041 11.63      
13 B1 1517 1425 13.86      
14 B1 984 924 9.19      
15 B1 162 152 0.28      
16 B2 3253 3055 2.90      
17 B2 3133 2943 21.64      
18 B2 1521 1428 15.97      
19 B2 1368 1285 8.19      
20 B2 910 855 0.01      
21 B2 629 590 0.99      

Unscaled Zero Point Vibrational Energy (zpe) 16863.8 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 15838.5 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=FULL/6-31+G**
ABC
0.37575 0.23365 0.15239

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.477
C2 0.000 1.440 -0.823
C3 0.000 -1.440 -0.823
H4 0.000 2.378 -0.273
H5 0.000 -2.378 -0.273
H6 0.890 1.388 -1.445
H7 -0.890 1.388 -1.445
H8 -0.890 -1.388 -1.445
H9 0.890 -1.388 -1.445

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.94001.94002.49282.49282.53172.53172.53172.5317
C21.94002.88081.08663.85731.08691.08693.02963.0296
C31.94002.88083.85731.08663.02963.02961.08691.0869
H42.49281.08663.85734.75501.77321.77324.04284.0428
H52.49283.85731.08664.75504.04284.04281.77321.7732
H62.53171.08693.02961.77324.04281.78033.29782.7760
H72.53171.08693.02961.77324.04281.78032.77603.2978
H82.53173.02961.08694.04281.77323.29782.77601.7803
H92.53173.02961.08694.04281.77322.77603.29781.7803

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.526 Se1 C2 H6 110.317
Se1 C2 H7 110.317 Se1 C3 H5 107.526
Se1 C3 H8 110.317 Se1 C3 H9 110.317
C2 Se1 C3 95.883 H4 C2 H6 109.333
H4 C2 H7 109.333 H5 C3 H8 109.333
H5 C3 H9 109.333 H6 C2 H7 109.968
H8 C3 H9 109.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability