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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD/cc-pCVDZ

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/cc-pCVDZ
 hartrees
Energy at 0K-871.826194
Energy at 298.15K-871.833924
HF Energy-871.439082
Nuclear repulsion energy191.139848
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/cc-pCVDZ
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 2242 2242 126.93      
2 A1 2232 2232 18.50      
3 A1 2214 2214 72.74      
4 A1 964 964 79.02      
5 A1 942 942 2.58      
6 A1 905 905 195.93      
7 A1 572 572 7.10      
8 A1 389 389 0.58      
9 A1 98 98 1.53      
10 A2 2238 2238 0.00      
11 A2 956 956 0.00      
12 A2 716 716 0.00      
13 A2 426 426 0.00      
14 A2 85 85 0.00      
15 B1 2242 2242 227.91      
16 B1 2223 2223 21.22      
17 B1 959 959 80.40      
18 B1 603 603 9.83      
19 B1 319 319 21.72      
20 B1 99 99 0.04      
21 B2 2240 2240 76.29      
22 B2 2227 2227 94.70      
23 B2 957 957 37.26      
24 B2 892 892 330.31      
25 B2 730 730 290.25      
26 B2 469 469 7.94      
27 B2 442 442 19.19      

Unscaled Zero Point Vibrational Energy (zpe) 14689.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14689.1 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/cc-pCVDZ
ABC
0.30227 0.06529 0.05690

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.909
Si2 0.000 1.952 -0.427
Si3 0.000 -1.952 -0.427
H4 1.208 0.000 1.789
H5 -1.208 0.000 1.789
H6 0.000 3.181 0.420
H7 0.000 -3.181 0.420
H8 1.211 1.972 -1.299
H9 -1.211 1.972 -1.299
H10 -1.211 -1.972 -1.299
H11 1.211 -1.972 -1.299

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36582.36581.49481.49483.21813.21813.19813.19813.19813.1981
Si22.36583.90493.19103.19101.49175.20251.49221.49224.19824.1982
Si32.36583.90493.19103.19105.20251.49174.19824.19821.49221.4922
H41.49483.19103.19102.41653.66773.66773.66374.39034.39033.6637
H51.49483.19103.19102.41653.66773.66774.39033.66373.66374.3903
H63.21811.49175.20253.66773.66776.36142.42502.42505.56475.5647
H73.21815.20251.49173.66773.66776.36145.56475.56472.42502.4250
H83.19811.49224.19823.66374.39032.42505.56472.42164.62753.9434
H93.19811.49224.19824.39033.66372.42505.56472.42163.94344.6275
H103.19814.19821.49224.39033.66375.56472.42504.62753.94342.4216
H113.19814.19821.49223.66374.39035.56472.42503.94344.62752.4216

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.042 S1 S2 H8 109.913
S1 S2 H9 109.913 S1 S3 H7 111.042
S1 S3 H10 109.913 S1 S3 H11 109.913
S2 S1 S3 111.237 S2 S1 H4 109.419
S2 S1 H5 109.419 S3 S1 H4 109.419
S3 S1 H5 109.419 H4 S1 H5 107.861
H6 S2 H8 108.723 H6 S2 H9 108.723
H7 S3 H10 108.723 H7 S3 H11 108.723
H8 S2 H9 108.471 H10 S3 H11 108.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability