return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for Si3H8 (trisilane)

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-871.940116
Energy at 298.15K-871.947837
HF Energy-871.482323
Nuclear repulsion energy192.174538
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 QCISD/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 2246 2146 126.06      
2 A1 2238 2138 27.82      
3 A1 2217 2118 72.88      
4 A1 970 927 74.42      
5 A1 948 906 3.45      
6 A1 910 869 196.74      
7 A1 575 550 6.57      
8 A1 394 376 0.60      
9 A1 96 92 1.47      
10 A2 2241 2141 0.00      
11 A2 962 919 0.00      
12 A2 716 684 0.00      
13 A2 426 407 0.00      
14 A2 86 82 0.00      
15 B1 2246 2146 240.57      
16 B1 2225 2126 23.62      
17 B1 966 923 78.89      
18 B1 606 579 9.49      
19 B1 322 308 21.38      
20 B1 101 96 0.06      
21 B2 2244 2144 92.24      
22 B2 2233 2134 85.04      
23 B2 962 920 36.81      
24 B2 898 858 325.80      
25 B2 733 701 292.93      
26 B2 472 451 7.68      
27 B2 443 423 19.81      

Unscaled Zero Point Vibrational Energy (zpe) 14736.9 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 14081.1 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 QCISD/cc-pVTZ
ABC
0.30395 0.06617 0.05760

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 0.411
H7 0.000 -3.165 0.411
H8 1.205 1.956 -1.294
H9 -1.205 1.956 -1.294
H10 -1.205 -1.956 -1.294
H11 1.205 -1.956 -1.294

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35322.35321.48801.48803.20383.20383.18223.18223.18223.1822
Si22.35323.87793.17623.17621.48475.17221.48531.48534.16884.1688
Si32.35323.87793.17623.17625.17221.48474.16884.16881.48531.4853
H41.48803.17623.17622.40533.65353.65353.64694.37004.37003.6469
H51.48803.17623.17622.40533.65353.65354.37003.64693.64694.3700
H63.20381.48475.17223.65353.65356.33022.41272.41275.53075.5307
H73.20385.17221.48473.65353.65356.33025.53075.53072.41272.4127
H83.18221.48534.16883.64694.37002.41275.53072.41004.59533.9127
H93.18221.48534.16884.37003.64692.41275.53072.41003.91274.5953
H103.18224.16881.48534.37003.64695.53072.41274.59533.91272.4100
H113.18224.16881.48533.64694.37005.53072.41273.91274.59532.4100

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.160 S1 S2 H8 109.930
S1 S2 H9 109.930 S1 S3 H7 111.160
S1 S3 H10 109.930 S1 S3 H11 109.930
S2 S1 S3 110.964 S2 S1 H4 109.492
S2 S1 H5 109.492 S3 S1 H4 109.492
S3 S1 H5 109.492 H4 S1 H5 107.852
H6 S2 H8 108.656 H6 S2 H9 108.656
H7 S3 H10 108.656 H7 S3 H11 108.656
H8 S2 H9 108.449 H10 S3 H11 108.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability