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

using model chemistry: CCSD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-369.851859
Energy at 298.15K-369.859799
Nuclear repulsion energy 
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 CCSD/6-31G(2df,p)
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 3173 3000 9.80      
2 A1 3085 2916 2.23      
3 A1 2256 2133 102.64      
4 A1 1500 1418 1.40      
5 A1 1332 1260 8.59      
6 A1 993 939 101.64      
7 A1 877 829 35.06      
8 A1 663 627 4.01      
9 A1 206 194 0.50      
10 A2 3169 2996 0.00      
11 A2 1491 1410 0.00      
12 A2 911 861 0.00      
13 A2 591 559 0.00      
14 A2 160 151 0.00      
15 B1 3170 2997 16.28      
16 B1 2254 2131 141.82      
17 B1 1504 1422 5.10      
18 B1 902 853 76.70      
19 B1 471 445 10.08      
20 B1 176 166 0.00      
21 B2 3172 3000 4.84      
22 B2 3085 2917 3.27      
23 B2 1494 1413 0.63      
24 B2 1327 1254 21.02      
25 B2 951 899 234.64      
26 B2 737 697 13.96      
27 B2 653 618 10.07      

Unscaled Zero Point Vibrational Energy (zpe) 20150.5 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 19052.3 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 CCSD/6-31G(2df,p)
ABC
0.55808 0.19546 0.16150

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.549
H2 -1.198 0.000 1.425
H3 1.198 0.000 1.425
C4 0.000 1.553 -0.512
C5 0.000 -1.553 -0.512
H6 0.000 2.452 0.109
H7 0.000 -2.452 0.109
H8 0.884 1.589 -1.154
H9 -0.884 1.589 -1.154
H10 -0.884 -1.589 -1.154
H11 0.884 -1.589 -1.154

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48391.48391.88101.88102.49152.49152.49152.49152.49152.4915
H21.48392.39502.75662.75663.02983.02983.67573.04593.04593.6757
H31.48392.39502.75662.75663.02983.02983.04593.67573.67573.0459
C41.88102.75662.75663.10661.09284.05361.09321.09323.32693.3269
C51.88102.75662.75663.10664.05361.09283.32693.32691.09321.0932
H62.49153.02983.02981.09284.05364.90481.76721.76724.32574.3257
H72.49153.02983.02984.05361.09284.90484.32574.32571.76721.7672
H82.49153.67573.04591.09323.32691.76724.32571.76773.63673.1782
H92.49153.04593.67571.09323.32691.76724.32571.76773.17823.6367
H102.49153.04593.67573.32691.09324.32571.76723.63673.17821.7677
H112.49153.67573.04593.32691.09324.32571.76723.17823.63671.7677

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.030 Si1 C4 H8 111.006
Si1 C4 H9 111.006 Si1 C5 H7 111.030
Si1 C5 H10 111.006 Si1 C5 H11 111.006
H2 Si1 H3 107.613 H2 Si1 C4 109.453
H2 Si1 C5 109.453 H3 Si1 C4 109.453
H3 Si1 C5 109.453 C4 Si1 C5 111.338
H6 C4 H8 107.882 H6 C4 H9 107.882
H7 C5 H10 107.882 H7 C5 H11 107.882
H8 C4 H9 107.892 H10 C5 H11 107.892
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability