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-pV(T+d)Z

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-pV(T+d)Z
 hartrees
Energy at 0K-871.947126
Energy at 298.15K-871.954865
HF Energy-871.489755
Nuclear repulsion energy192.512669
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-pV(T+d)Z
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 2243 2141 118.02      
2 A1 2237 2135 36.19      
3 A1 2216 2115 70.79      
4 A1 973 928 74.19      
5 A1 950 907 4.54      
6 A1 913 871 199.07      
7 A1 577 551 6.63      
8 A1 395 377 0.61      
9 A1 96 92 1.48      
10 A2 2238 2136 0.00      
11 A2 964 921 0.00      
12 A2 718 685 0.00      
13 A2 426 407 0.00      
14 A2 87 84 0.00      
15 B1 2243 2141 239.39      
16 B1 2222 2121 22.88      
17 B1 968 924 80.02      
18 B1 607 580 9.54      
19 B1 323 308 21.64      
20 B1 103 98 0.06      
21 B2 2241 2139 99.78      
22 B2 2232 2131 77.07      
23 B2 964 921 37.59      
24 B2 901 860 327.98      
25 B2 735 702 291.64      
26 B2 472 451 8.30      
27 B2 444 424 19.74      

Unscaled Zero Point Vibrational Energy (zpe) 14742.8 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 14075.0 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-pV(T+d)Z
ABC
0.30418 0.06648 0.05783

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.908
Si2 0.000 1.934 -0.426
Si3 0.000 -1.934 -0.426
H4 1.200 0.000 1.782
H5 -1.200 0.000 1.782
H6 0.000 3.161 0.406
H7 0.000 -3.161 0.406
H8 1.203 1.950 -1.292
H9 -1.203 1.950 -1.292
H10 -1.203 -1.950 -1.292
H11 1.203 -1.950 -1.292

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34982.34981.48511.48513.20013.20013.17653.17653.17653.1765
Si22.34983.86873.17173.17171.48185.16241.48241.48244.15724.1572
Si32.34983.86873.17173.17175.16241.48184.15724.15721.48241.4824
H41.48513.17173.17172.40103.65023.65023.64084.36244.36243.6408
H51.48513.17173.17172.40103.65023.65024.36243.64083.64084.3624
H63.20011.48185.16243.65023.65026.32102.40802.40805.51775.5177
H73.20015.16241.48183.65023.65026.32105.51775.51772.40802.4080
H83.17651.48244.15723.64084.36242.40805.51772.40544.58143.8991
H93.17651.48244.15724.36243.64082.40805.51772.40543.89914.5814
H103.17654.15721.48244.36243.64085.51772.40804.58143.89912.4054
H113.17654.15721.48243.64084.36245.51772.40803.89914.58142.4054

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.246 S1 S2 H8 109.895
S1 S2 H9 109.895 S1 S3 H7 111.246
S1 S3 H10 109.895 S1 S3 H11 109.895
S2 S1 S3 110.817 S2 S1 H4 109.525
S2 S1 H5 109.525 S3 S1 H4 109.525
S3 S1 H5 109.525 H4 S1 H5 107.870
H6 S2 H8 108.649 H6 S2 H9 108.649
H7 S3 H10 108.649 H7 S3 H11 108.649
H8 S2 H9 108.443 H10 S3 H11 108.443
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability