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All results from a given calculation for CH3SiH3 (methyl silane)

using model chemistry: QCISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A1
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-330.593888
Energy at 298.15K-330.599827
HF Energy-330.291057
Nuclear repulsion energy62.184504
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3060 2935 7.73      
2 A1 2237 2146 60.97      
3 A1 1296 1244 7.12      
4 A1 954 916 233.58      
5 A1 697 668 10.59      
6 A2 206 198 0.00      
7 E 3153 3025 9.03      
7 E 3153 3025 9.03      
8 E 2240 2149 134.87      
8 E 2240 2149 134.87      
9 E 1464 1404 2.07      
9 E 1464 1404 2.07      
10 E 970 930 49.41      
10 E 970 930 49.41      
11 E 893 857 62.17      
11 E 893 857 62.17      
12 E 519 498 10.67      
12 E 519 498 10.67      

Unscaled Zero Point Vibrational Energy (zpe) 13462.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 12915.8 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/cc-pVDZ
ABC
1.84500 0.35651 0.35651

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.256
Si2 0.000 0.000 0.641
H3 0.000 -1.033 -1.648
H4 -0.895 0.517 -1.648
H5 0.895 0.517 -1.648
H6 0.000 1.398 1.167
H7 -1.211 -0.699 1.167
H8 1.211 -0.699 1.167

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.89721.10531.10531.10532.79682.79682.7968
Si21.89722.51182.51182.51181.49341.49341.4934
H31.10532.51181.78981.78983.71933.08223.0822
H41.10532.51181.78981.78983.08223.08223.7193
H51.10532.51181.78981.78983.08223.71933.0822
H62.79681.49343.71933.08223.08222.42132.4213
H72.79681.49343.08223.08223.71932.42132.4213
H82.79681.49343.08223.71933.08222.42132.4213

picture of methyl silane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H6 110.592 C1 Si2 H7 110.592
C1 Si2 H8 110.592 Si2 C1 H3 110.788
Si2 C1 H4 110.788 Si2 C1 H5 110.788
H3 C1 H4 108.123 H3 C1 H5 108.123
H4 C1 H5 108.123 H6 Si2 H7 108.327
H6 Si2 H8 108.327 H7 Si2 H8 108.327
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability