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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-369.878449
Energy at 298.15K-369.886383
HF Energy-369.384334
Nuclear repulsion energy114.056241
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/cc-pVTZ
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 3013 7.24      
2 A1 3075 2919 2.59      
3 A1 2259 2145 118.62      
4 A1 1478 1404 1.71      
5 A1 1292 1227 11.50      
6 A1 993 943 108.03      
7 A1 862 818 34.14      
8 A1 669 635 5.01      
9 A1 204 194 0.86      
10 A2 3170 3010 0.00      
11 A2 1469 1395 0.00      
12 A2 902 857 0.00      
13 A2 583 553 0.00      
14 A2 159 151 0.00      
15 B1 3170 3010 12.78      
16 B1 2257 2143 163.81      
17 B1 1482 1408 6.27      
18 B1 887 842 72.36      
19 B1 468 445 12.44      
20 B1 179 170 0.01      
21 B2 3174 3013 4.41      
22 B2 3076 2920 3.60      
23 B2 1471 1397 0.75      
24 B2 1287 1222 28.81      
25 B2 941 893 244.91      
26 B2 741 703 16.08      
27 B2 643 610 12.10      

Unscaled Zero Point Vibrational Energy (zpe) 20031.2 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 19019.6 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/cc-pVTZ
ABC
0.55641 0.19677 0.16221

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

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 1.550 -0.512
C5 0.000 -1.550 -0.512
H6 0.000 2.446 0.107
H7 0.000 -2.446 0.107
H8 0.881 1.584 -1.152
H9 -0.881 1.584 -1.152
H10 -0.881 -1.584 -1.152
H11 0.881 -1.584 -1.152

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48421.48421.87861.87862.48592.48592.48552.48552.48552.4855
H21.48422.39612.75532.75533.02623.02623.67053.04143.04143.6705
H31.48422.39612.75532.75533.02623.02623.04143.67053.67053.0414
C41.87862.75532.75533.10011.08914.04391.08941.08943.31743.3174
C51.87862.75532.75533.10014.04391.08913.31743.31741.08941.0894
H62.48593.02623.02621.08914.04394.89251.76211.76214.31284.3128
H72.48593.02623.02624.04391.08914.89254.31284.31281.76211.7621
H82.48553.67053.04141.08943.31741.76214.31281.76243.62453.1671
H92.48553.04143.67051.08943.31741.76214.31281.76243.16713.6245
H102.48553.04143.67053.31741.08944.31281.76213.62453.16711.7624
H112.48553.67053.04143.31741.08944.31281.76213.16713.62451.7624

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 110.922
Si1 C4 H9 110.922 Si1 C5 H7 110.969
Si1 C5 H10 110.922 Si1 C5 H11 110.922
H2 Si1 H3 107.643 H2 Si1 C4 109.481
H2 Si1 C5 109.481 H3 Si1 C4 109.481
H3 Si1 C5 109.481 C4 Si1 C5 111.201
H6 C4 H8 107.962 H6 C4 H9 107.962
H7 C5 H10 107.962 H7 C5 H11 107.962
H8 C4 H9 107.973 H10 C5 H11 107.973
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability