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

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-369.770725
Energy at 298.15K-369.778642
Nuclear repulsion energy113.591910
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 QCISD/6-311G*
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 3112 2979 17.15      
2 A1 3031 2902 6.07      
3 A1 2194 2101 113.69      
4 A1 1501 1437 5.27      
5 A1 1355 1297 15.33      
6 A1 972 931 118.16      
7 A1 892 854 28.24      
8 A1 669 640 4.48      
9 A1 209 201 1.26      
10 A2 3107 2975 0.00      
11 A2 1492 1429 0.00      
12 A2 910 871 0.00      
13 A2 599 574 0.00      
14 A2 147 141 0.00      
15 B1 3108 2976 29.75      
16 B1 2190 2097 157.06      
17 B1 1505 1441 13.93      
18 B1 916 877 81.94      
19 B1 470 450 14.43      
20 B1 163 156 0.00      
21 B2 3112 2979 10.15      
22 B2 3031 2902 10.52      
23 B2 1494 1430 3.38      
24 B2 1348 1290 37.62      
25 B2 944 904 244.43      
26 B2 740 709 12.35      
27 B2 662 634 16.15      

Unscaled Zero Point Vibrational Energy (zpe) 19936.6 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 19087.3 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 QCISD/6-311G*
ABC
0.55274 0.19533 0.16111

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.553
H2 -1.206 0.000 1.434
H3 1.206 0.000 1.434
C4 0.000 1.552 -0.513
C5 0.000 -1.552 -0.513
H6 0.000 2.462 0.099
H7 0.000 -2.462 0.099
H8 0.885 1.591 -1.161
H9 -0.885 1.591 -1.161
H10 -0.885 -1.591 -1.161
H11 0.885 -1.591 -1.161

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49311.49311.88261.88262.50302.50302.49972.49972.49972.4997
H21.49312.41102.76612.76613.04853.04853.69183.06003.06003.6918
H31.49312.41102.76612.76613.04853.04853.06003.69183.69183.0600
C41.88262.76612.76613.10381.09654.05991.09701.09703.32853.3285
C51.88262.76612.76613.10384.05991.09653.32853.32851.09701.0970
H62.50303.04853.04851.09654.05994.92311.76851.76854.33504.3350
H72.50303.04853.04854.05991.09654.92314.33504.33501.76851.7685
H82.49973.69183.06001.09703.32851.76854.33501.76943.64073.1818
H92.49973.06003.69181.09703.32851.76854.33501.76943.18183.6407
H102.49973.06003.69183.32851.09704.33501.76853.64073.18181.7694
H112.49973.69183.06003.32851.09704.33501.76853.18183.64071.7694

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.577 Si1 C4 H8 111.310
Si1 C4 H9 111.310 Si1 C5 H7 111.577
Si1 C5 H10 111.310 Si1 C5 H11 111.310
H2 Si1 H3 107.682 H2 Si1 C4 109.512
H2 Si1 C5 109.512 H3 Si1 C4 109.512
H3 Si1 C5 109.512 C4 Si1 C5 111.044
H6 C4 H8 107.462 H6 C4 H9 107.462
H7 C5 H10 107.462 H7 C5 H11 107.462
H8 C4 H9 107.506 H10 C5 H11 107.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability