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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP3/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/daug-cc-pVDZ
 hartrees
Energy at 0K-871.832116
Energy at 298.15K-871.839743
HF Energy-871.440406
Nuclear repulsion energy191.202847
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 MP3/daug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 ?a 955 955 73.54      
2 ?a 955 955 78.38      
3 A1 2238 2238 129.08      
4 A1 2227 2227 31.78      
5 A1 2210 2210 73.75      
6 A1 934 934 0.61      
7 A1 891 891 204.25      
8 A1 568 568 6.59      
9 A1 388 388 0.57      
10 A1 93 93 1.50      
11 A2 2233 2233 0.00      
12 A2 950 950 0.00      
13 A2 712 712 0.00      
14 A2 419 419 0.00      
15 A2 73 73 0.00      
16 B1 2239 2239 263.36      
17 B1 2220 2220 14.15      
18 B1 599 599 9.96      
19 B1 320 320 21.66      
20 B1 96 96 0.07      
21 B2 2237 2237 99.26      
22 B2 2222 2222 87.11      
23 B2 949 949 40.33      
24 B2 879 879 319.40      
25 B2 718 718 303.04      
26 B2 464 464 8.91      
27 B2 435 435 18.91      

Unscaled Zero Point Vibrational Energy (zpe) 14611.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14611.3 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 MP3/daug-cc-pVDZ
ABC
0.29710 0.06588 0.05718

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.921
Si2 0.000 1.943 -0.432
Si3 0.000 -1.943 -0.432
H4 1.212 0.000 1.798
H5 -1.212 0.000 1.798
H6 0.000 3.182 0.402
H7 0.000 -3.182 0.402
H8 1.213 1.949 -1.303
H9 -1.213 1.949 -1.303
H10 -1.213 -1.949 -1.303
H11 1.213 -1.949 -1.303

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36772.36771.49571.49573.22363.22363.19653.19653.19653.1965
Si22.36773.88633.19603.19601.49275.19201.49351.49354.16864.1686
Si32.36773.88633.19603.19605.19201.49274.16864.16861.49351.4935
H41.49573.19603.19602.42433.67963.67963.66254.39244.39243.6625
H51.49573.19603.19602.42433.67963.67964.39243.66253.66254.3924
H63.22361.49275.19203.67963.67966.36302.42862.42865.54065.5406
H73.22365.19201.49273.67963.67966.36305.54065.54062.42862.4286
H83.19651.49354.16863.66254.39242.42865.54062.42534.59063.8976
H93.19651.49354.16864.39243.66252.42865.54062.42533.89764.5906
H103.19654.16861.49354.39243.66255.54062.42864.59063.89762.4253
H113.19654.16861.49353.66254.39245.54062.42863.89764.59062.4253

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.209 S1 S2 H8 109.671
S1 S2 H9 109.671 S1 S3 H7 111.209
S1 S3 H10 109.671 S1 S3 H11 109.671
S2 S1 S3 110.305 S2 S1 H4 109.558
S2 S1 H5 109.558 S3 S1 H4 109.558
S3 S1 H5 109.558 H4 S1 H5 108.271
H6 S2 H8 108.832 H6 S2 H9 108.832
H7 S3 H10 108.832 H7 S3 H11 108.832
H8 S2 H9 108.575 H10 S3 H11 108.575
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability