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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD(T)=FULL/TZVP

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(T)=FULL/TZVP
 hartrees
Energy at 0K-871.952465
Energy at 298.15K-871.960200
HF Energy-871.451726
Nuclear repulsion energy191.913648
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(T)=FULL/TZVP
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 2148        
2 A1 2235 2137        
3 A1 2214 2116        
4 A1 964 922        
5 A1 941 900        
6 A1 905 865        
7 A1 578 553        
8 A1 393 376        
9 A1 99 95        
10 A2 2242 2144        
11 A2 954 912        
12 A2 724 692        
13 A2 434 415        
14 A2 86 82        
15 B1 2247 2148        
16 B1 2224 2126        
17 B1 958 916        
18 B1 610 583        
19 B1 324 310        
20 B1 103 99        
21 B2 2245 2147        
22 B2 2230 2132        
23 B2 956 914        
24 B2 896 856        
25 B2 737 704        
26 B2 473 452        
27 B2 446 426        

Unscaled Zero Point Vibrational Energy (zpe) 14732.5 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 14084.3 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(T)=FULL/TZVP
ABC
0.30692 0.06558 0.05725

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.901
Si2 0.000 1.949 -0.423
Si3 0.000 -1.949 -0.423
H4 1.203 0.000 1.776
H5 -1.203 0.000 1.776
H6 0.000 3.167 0.424
H7 0.000 -3.167 0.424
H8 1.205 1.969 -1.291
H9 -1.205 1.969 -1.291
H10 -1.205 -1.969 -1.291
H11 1.205 -1.969 -1.291

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35592.35591.48791.48793.20273.20273.18303.18303.18303.1830
Si22.35593.89713.17513.17511.48415.18531.48471.48474.18954.1895
Si32.35593.89713.17513.17515.18531.48414.18954.18951.48471.4847
H41.48793.17513.17512.40673.64773.64773.64424.36804.36803.6442
H51.48793.17513.17512.40673.64773.64774.36803.64423.64424.3680
H63.20271.48415.18533.64773.64776.33412.41382.41385.54725.5472
H73.20275.18531.48413.64773.64776.33415.54725.54722.41382.4138
H83.18301.48474.18953.64424.36802.41385.54722.40964.61693.9382
H93.18301.48474.18954.36803.64422.41385.54722.40963.93824.6169
H103.18304.18951.48474.36803.64425.54722.41384.61693.93822.4096
H113.18304.18951.48473.64424.36805.54722.41383.93824.61692.4096

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.988 S1 S2 H8 109.864
S1 S2 H9 109.864 S1 S3 H7 110.988
S1 S3 H10 109.864 S1 S3 H11 109.864
S2 S1 S3 111.606 S2 S1 H4 109.302
S2 S1 H5 109.302 S3 S1 H4 109.302
S3 S1 H5 109.302 H4 S1 H5 107.954
H6 S2 H8 108.795 H6 S2 H9 108.795
H7 S3 H10 108.795 H7 S3 H11 108.795
H8 S2 H9 108.484 H10 S3 H11 108.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability