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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-871.939662
Energy at 298.15K-871.947385
HF Energy-871.482330
Nuclear repulsion energy192.159650
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-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 2247 2115 126.30      
2 A1 2239 2107 28.13      
3 A1 2218 2088 72.99      
4 A1 971 914 74.65      
5 A1 949 893 3.75      
6 A1 911 857 197.69      
7 A1 576 542 6.60      
8 A1 394 371 0.59      
9 A1 96 91 1.47      
10 A2 2242 2110 0.00      
11 A2 963 906 0.00      
12 A2 717 675 0.00      
13 A2 426 401 0.00      
14 A2 86 81 0.00      
15 B1 2247 2115 241.89      
16 B1 2226 2095 23.12      
17 B1 967 910 79.36      
18 B1 606 571 9.50      
19 B1 322 303 21.45      
20 B1 101 95 0.06      
21 B2 2245 2113 92.70      
22 B2 2234 2103 84.69      
23 B2 963 907 36.94      
24 B2 899 846 326.55      
25 B2 734 691 294.55      
26 B2 472 444 7.80      
27 B2 443 417 19.81      

Unscaled Zero Point Vibrational Energy (zpe) 14745.7 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 13878.6 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 CCSD/cc-pVTZ
ABC
0.30398 0.06615 0.05758

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.908
Si2 0.000 1.939 -0.426
Si3 0.000 -1.939 -0.426
H4 1.203 0.000 1.784
H5 -1.203 0.000 1.784
H6 0.000 3.165 0.412
H7 0.000 -3.165 0.412
H8 1.205 1.957 -1.294
H9 -1.205 1.957 -1.294
H10 -1.205 -1.957 -1.294
H11 1.205 -1.957 -1.294

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35352.35351.48781.48783.20363.20363.18233.18233.18233.1823
Si22.35353.87873.17633.17631.48455.17261.48521.48524.16954.1695
Si32.35353.87873.17633.17635.17261.48454.16954.16951.48521.4852
H41.48783.17633.17632.40543.65313.65313.64674.36984.36983.6467
H51.48783.17633.17632.40543.65313.65314.36983.64673.64674.3698
H63.20361.48455.17263.65313.65316.32992.41272.41275.53115.5311
H73.20365.17261.48453.65313.65316.32995.53115.53112.41272.4127
H83.18231.48524.16953.64674.36982.41275.53112.41004.59603.9134
H93.18231.48524.16954.36983.64672.41275.53112.41003.91344.5960
H103.18234.16951.48524.36983.64675.53112.41274.59603.91342.4100
H113.18234.16951.48523.64674.36985.53112.41273.91344.59602.4100

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.138 S1 S2 H8 109.922
S1 S2 H9 109.922 S1 S3 H7 111.138
S1 S3 H10 109.922 S1 S3 H11 109.922
S2 S1 S3 110.978 S2 S1 H4 109.484
S2 S1 H5 109.484 S3 S1 H4 109.484
S3 S1 H5 109.484 H4 S1 H5 107.870
H6 S2 H8 108.670 H6 S2 H9 108.670
H7 S3 H10 108.670 H7 S3 H11 108.670
H8 S2 H9 108.460 H10 S3 H11 108.460
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability