return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH2(CH3)2 (dimethylsilane)

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-369.500852
Energy at 298.15K-369.508789
Nuclear repulsion energy111.647503
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 CISD/6-31G
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 3166 2969 20.54      
2 A1 3081 2889 8.75      
3 A1 2149 2016 149.19      
4 A1 1543 1447 5.56      
5 A1 1415 1327 10.98      
6 A1 972 911 154.37      
7 A1 953 894 2.57      
8 A1 638 599 4.13      
9 A1 202 189 1.52      
10 A2 3161 2964 0.00      
11 A2 1536 1440 0.00      
12 A2 949 890 0.00      
13 A2 621 583 0.00      
14 A2 142 133 0.00      
15 B1 3162 2966 35.51      
16 B1 2150 2016 223.99      
17 B1 1545 1449 13.50      
18 B1 969 909 86.72      
19 B1 472 442 21.06      
20 B1 156 146 0.01      
21 B2 3165 2968 11.27      
22 B2 3077 2886 16.66      
23 B2 1538 1442 3.82      
24 B2 1406 1319 24.17      
25 B2 959 900 227.23      
26 B2 721 676 36.43      
27 B2 700 656 18.69      

Unscaled Zero Point Vibrational Energy (zpe) 20274.0 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 19013.0 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 CISD/6-31G
ABC
0.53574 0.18677 0.15415

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.563
H2 -1.221 0.000 1.457
H3 1.221 0.000 1.457
C4 0.000 1.593 -0.526
C5 0.000 -1.593 -0.526
H6 0.000 2.495 0.098
H7 0.000 -2.495 0.098
H8 0.888 1.623 -1.169
H9 -0.888 1.623 -1.169
H10 -0.888 -1.623 -1.169
H11 0.888 -1.623 -1.169

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.51281.51281.92981.92982.53802.53802.53492.53492.53492.5349
H21.51282.44142.82122.82123.09223.09223.73893.10513.10513.7389
H31.51282.44142.82122.82123.09223.09223.10513.73893.73893.1051
C41.92982.82122.82123.18601.09674.13531.09721.09723.39833.3983
C51.92982.82122.82123.18604.13531.09673.39833.39831.09721.0972
H62.53803.09223.09221.09674.13534.98991.77601.77604.39954.3995
H72.53803.09223.09224.13531.09674.98994.39954.39951.77601.7760
H82.53493.73893.10511.09723.39831.77604.39951.77663.70113.2468
H92.53493.10513.73891.09723.39831.77604.39951.77663.24683.7011
H102.53493.10513.73893.39831.09724.39951.77603.70113.24681.7766
H112.53493.73893.10513.39831.09724.39951.77603.24683.70111.7766

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.969 Si1 C4 H8 110.719
Si1 C4 H9 110.719 Si1 C5 H7 110.969
Si1 C5 H10 110.719 Si1 C5 H11 110.719
H2 Si1 H3 107.595 H2 Si1 C4 109.473
H2 Si1 C5 109.473 H3 Si1 C4 109.473
H3 Si1 C5 109.473 C4 Si1 C5 111.277
H6 C4 H8 108.103 H6 C4 H9 108.103
H7 C5 H10 108.103 H7 C5 H11 108.103
H8 C4 H9 108.119 H10 C5 H11 108.119
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability