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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-369.531704
Energy at 298.15K-369.539559
Nuclear repulsion energy111.111466
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/6-31G
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 3100 2987 22.02      
2 A1 3013 2903 9.42      
3 A1 2091 2015 130.53      
4 A1 1514 1459 4.60      
5 A1 1387 1337 8.28      
6 A1 947 913 135.86      
7 A1 933 899 5.66      
8 A1 622 599 3.58      
9 A1 196 189 1.30      
10 A2 3095 2982 0.00      
11 A2 1507 1453 0.00      
12 A2 930 896 0.00      
13 A2 605 583 0.00      
14 A2 142 137 0.00      
15 B1 3096 2984 37.86      
16 B1 2095 2019 195.12      
17 B1 1517 1462 11.63      
18 B1 951 917 78.98      
19 B1 460 443 18.68      
20 B1 155 149 0.01      
21 B2 3099 2987 12.27      
22 B2 3013 2903 17.56      
23 B2 1509 1454 3.36      
24 B2 1378 1328 17.76      
25 B2 937 903 202.99      
26 B2 705 679 36.59      
27 B2 682 657 16.78      

Unscaled Zero Point Vibrational Energy (zpe) 19839.6 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 19117.4 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/6-31G
ABC
0.52952 0.18524 0.15279

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.567
H2 -1.228 0.000 1.465
H3 1.228 0.000 1.465
C4 0.000 1.599 -0.529
C5 0.000 -1.599 -0.529
H6 0.000 2.507 0.097
H7 0.000 -2.507 0.097
H8 0.893 1.629 -1.176
H9 -0.893 1.629 -1.176
H10 -0.893 -1.629 -1.176
H11 0.893 -1.629 -1.176

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.52141.52141.93881.93882.55052.55052.54672.54672.54672.5467
H21.52142.45642.83582.83583.10873.10873.75813.12023.12023.7581
H31.52142.45642.83582.83583.10873.10873.12023.75813.75813.1202
C41.93882.83582.83583.19881.10234.15361.10291.10293.41103.4110
C51.93882.83582.83583.19884.15361.10233.41103.41101.10291.1029
H62.55053.10873.10871.10234.15365.01371.78551.78554.41794.4179
H72.55053.10873.10874.15361.10235.01374.41794.41791.78551.7855
H82.54673.75813.12021.10293.41101.78554.41791.78603.71463.2570
H92.54673.12023.75811.10293.41101.78554.41791.78603.25703.7146
H102.54673.12023.75813.41101.10294.41791.78553.71463.25701.7860
H112.54673.75813.12023.41101.10294.41791.78553.25703.71461.7860

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.989 Si1 C4 H8 110.679
Si1 C4 H9 110.679 Si1 C5 H7 110.989
Si1 C5 H10 110.679 Si1 C5 H11 110.679
H2 Si1 H3 107.658 H2 Si1 C4 109.487
H2 Si1 C5 109.487 H3 Si1 C4 109.487
H3 Si1 C5 109.487 C4 Si1 C5 111.163
H6 C4 H8 108.124 H6 C4 H9 108.124
H7 C5 H10 108.124 H7 C5 H11 108.124
H8 C4 H9 108.138 H10 C5 H11 108.138
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability