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

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 C3 1A1
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-330.522428
Energy at 298.15K-330.517216
HF Energy-330.271923
Nuclear repulsion energy62.423981
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
(Å4/u)
Dep P Dep U
1 A1 3066 2920 6.21      
2 A1 2254 2146 70.29      
3 A1 1372 1306 15.05      
4 A1 956 910 233.08      
5 A1 708 675 7.16      
6 A2 197 188 0.00      
7 E 3149 2999 11.56      
7 E 3149 2999 11.56      
8 E 2259 2152 170.50      
8 E 2259 2152 170.50      
9 E 1515 1443 4.02      
9 E 1515 1443 4.02      
10 E 968 922 55.29      
10 E 968 922 55.29      
11 E 925 881 62.53      
11 E 925 881 62.53      
12 E 531 506 11.50      
12 E 531 506 11.50      

Unscaled Zero Point Vibrational Energy (zpe) 13623.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 12973.9 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*
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.249
Si2 0.000 0.000 0.638
H3 0.000 -1.023 -1.644
H4 -0.886 0.512 -1.644
H5 0.886 0.512 -1.644
H6 0.000 1.398 1.164
H7 -1.211 -0.699 1.164
H8 1.211 -0.699 1.164

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.88781.09701.09701.09702.78872.78872.7887
Si21.88782.50182.50182.50181.49341.49341.4934
H31.09702.50181.77241.77243.70793.07523.0752
H41.09702.50181.77241.77243.07523.07523.7079
H51.09702.50181.77241.77243.07523.70793.0752
H62.78871.49343.70793.07523.07522.42142.4214
H72.78871.49343.07523.07523.70792.42142.4214
H82.78871.49343.07523.70793.07522.42142.4214

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 110.591 C1 Si2 H7 110.591
C1 Si2 H8 110.591 Si2 C1 H3 111.115
Si2 C1 H4 111.115 Si2 C1 H5 111.115
H3 C1 H4 107.779 H3 C1 H5 107.779
H4 C1 H5 107.779 H6 Si2 H7 108.329
H6 Si2 H8 108.329 H7 Si2 H8 108.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability