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: CCSD=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=FULL/TZVP
 hartrees
Energy at 0K-871.939942
Energy at 298.15K-871.947724
HF Energy-871.451723
Nuclear repulsion energy191.936649
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/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 2257 2138 149.08      
2 A1 2247 2129 18.39      
3 A1 2227 2110 82.81      
4 A1 971 920 83.43      
5 A1 949 900 12.82      
6 A1 913 866 212.53      
7 A1 584 553 9.41      
8 A1 395 375 0.87      
9 A1 101 95 1.85      
10 A2 2253 2135 0.00      
11 A2 961 910 0.00      
12 A2 730 691 0.00      
13 A2 438 415 0.00      
14 A2 86 82 0.00      
15 B1 2258 2139 262.71      
16 B1 2236 2119 30.20      
17 B1 965 914 91.06      
18 B1 615 583 12.22      
19 B1 329 311 28.05      
20 B1 104 98 0.10      
21 B2 2255 2137 83.51      
22 B2 2242 2124 103.36      
23 B2 962 912 36.92      
24 B2 904 857 343.90      
25 B2 745 706 343.38      
26 B2 477 452 9.39      
27 B2 452 428 22.93      

Unscaled Zero Point Vibrational Energy (zpe) 14827.0 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 14048.6 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/TZVP
ABC
0.30814 0.06546 0.05720

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.898
Si2 0.000 1.951 -0.422
Si3 0.000 -1.951 -0.422
H4 1.202 0.000 1.773
H5 -1.202 0.000 1.773
H6 0.000 3.164 0.429
H7 0.000 -3.164 0.429
H8 1.204 1.975 -1.289
H9 -1.204 1.975 -1.289
H10 -1.204 -1.975 -1.289
H11 1.204 -1.975 -1.289

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35562.35561.48621.48623.19893.19893.18313.18313.18313.1831
Si22.35563.90103.17293.17291.48285.18521.48331.48334.19624.1962
Si32.35563.90103.17293.17295.18521.48284.19624.19621.48331.4833
H41.48623.17293.17292.40383.64163.64163.64304.36564.36563.6430
H51.48623.17293.17292.40383.64163.64164.36563.64303.64304.3656
H63.19891.48285.18523.64163.64166.32862.41152.41155.55085.5508
H73.19895.18521.48283.64163.64166.32865.55085.55082.41152.4115
H83.18311.48334.19623.64304.36562.41155.55082.40774.62573.9497
H93.18311.48334.19624.36563.64302.41155.55082.40773.94974.6257
H103.18314.19621.48334.36563.64305.55082.41154.62573.94972.4077
H113.18314.19621.48333.64304.36565.55082.41153.94974.62572.4077

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.838 S1 S2 H8 109.938
S1 S2 H9 109.938 S1 S3 H7 110.838
S1 S3 H10 109.938 S1 S3 H11 109.938
S2 S1 S3 111.794 S2 S1 H4 109.258
S2 S1 H5 109.258 S3 S1 H4 109.258
S3 S1 H5 109.258 H4 S1 H5 107.934
H6 S2 H8 108.785 H6 S2 H9 108.785
H7 S3 H10 108.785 H7 S3 H11 108.785
H8 S2 H9 108.506 H10 S3 H11 108.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability