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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD=FULL/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=FULL/cc-pVTZ
 hartrees
Energy at 0K-872.119229
Energy at 298.15K-872.127008
HF Energy-871.482022
Nuclear repulsion energy193.316184
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=FULL/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 2260 2143 126.39      
2 A1 2248 2132 23.12      
3 A1 2230 2115 76.13      
4 A1 979 928 76.12      
5 A1 954 905 0.67      
6 A1 914 867 200.50      
7 A1 580 550 6.42      
8 A1 402 381 0.61      
9 A1 95 90 1.48      
10 A2 2255 2138 0.00      
11 A2 971 920 0.00      
12 A2 721 684 0.00      
13 A2 424 402 0.00      
14 A2 94 89 0.00      
15 B1 2260 2143 243.48      
16 B1 2240 2124 20.30      
17 B1 975 925 78.27      
18 B1 609 577 9.55      
19 B1 323 306 22.05      
20 B1 110 104 0.09      
21 B2 2258 2141 92.47      
22 B2 2243 2127 86.54      
23 B2 971 921 37.18      
24 B2 901 854 325.01      
25 B2 734 696 281.24      
26 B2 477 453 7.07      
27 B2 442 419 23.26      

Unscaled Zero Point Vibrational Energy (zpe) 14835.9 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 14065.9 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 CCSD=FULL/cc-pVTZ
ABC
0.30292 0.06753 0.05857

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.912
Si2 0.000 1.919 -0.427
Si3 0.000 -1.919 -0.427
H4 1.201 0.000 1.783
H5 -1.201 0.000 1.783
H6 0.000 3.150 0.395
H7 0.000 -3.150 0.395
H8 1.202 1.925 -1.293
H9 -1.202 1.925 -1.293
H10 -1.202 -1.925 -1.293
H11 1.202 -1.925 -1.293

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33962.33961.48361.48363.19223.19223.16403.16403.16403.1640
Si22.33963.83733.16343.16341.48065.13501.48121.48124.11924.1192
Si32.33963.83733.16343.16345.13501.48064.11924.11921.48121.4812
H41.48363.16343.16342.40243.64583.64583.62844.35194.35193.6284
H51.48363.16343.16342.40243.64583.64584.35193.62843.62844.3519
H63.19221.48065.13503.64583.64586.30022.40702.40705.48185.4818
H73.19225.13501.48063.64583.64586.30025.48185.48182.40702.4070
H83.16401.48124.11923.62844.35192.40705.48182.40354.53883.8502
H93.16401.48124.11924.35193.62842.40705.48182.40353.85024.5388
H103.16404.11921.48124.35193.62845.48182.40704.53883.85022.4035
H113.16404.11921.48123.62844.35195.48182.40703.85024.53882.4035

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.364 S1 S2 H8 109.761
S1 S2 H9 109.761 S1 S3 H7 111.364
S1 S3 H10 109.761 S1 S3 H11 109.761
S2 S1 S3 110.181 S2 S1 H4 109.627
S2 S1 H5 109.627 S3 S1 H4 109.627
S3 S1 H5 109.627 H4 S1 H5 108.118
H6 S2 H8 108.719 H6 S2 H9 108.719
H7 S3 H10 108.719 H7 S3 H11 108.719
H8 S2 H9 108.458 H10 S3 H11 108.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability