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: MP3/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 MP3/cc-pV(T+d)Z
 hartrees
Energy at 0K-871.937401
Energy at 298.15K-871.945138
HF Energy-871.489772
Nuclear repulsion energy192.670516
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/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 2264 2264 122.41      
2 A1 2256 2256 29.67      
3 A1 2236 2236 69.61      
4 A1 977 977 77.40      
5 A1 953 953 2.43      
6 A1 914 914 204.35      
7 A1 577 577 6.41      
8 A1 395 395 0.56      
9 A1 95 95 1.45      
10 A2 2259 2259 0.00      
11 A2 969 969 0.00      
12 A2 719 719 0.00      
13 A2 425 425 0.00      
14 A2 87 87 0.00      
15 B1 2264 2264 238.61      
16 B1 2244 2244 19.88      
17 B1 973 973 81.88      
18 B1 607 607 9.65      
19 B1 321 321 21.37      
20 B1 103 103 0.07      
21 B2 2263 2263 94.22      
22 B2 2251 2251 82.20      
23 B2 969 969 39.54      
24 B2 901 901 336.50      
25 B2 732 732 290.43      
26 B2 472 472 8.51      
27 B2 442 442 19.82      

Unscaled Zero Point Vibrational Energy (zpe) 14834.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14834.2 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/cc-pV(T+d)Z
ABC
0.30339 0.06669 0.05795

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.911
Si2 0.000 1.932 -0.427
Si3 0.000 -1.932 -0.427
H4 1.200 0.000 1.782
H5 -1.200 0.000 1.782
H6 0.000 3.157 0.402
H7 0.000 -3.157 0.402
H8 1.201 1.942 -1.291
H9 -1.201 1.942 -1.291
H10 -1.201 -1.942 -1.291
H11 1.201 -1.942 -1.291

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34962.34961.48261.48263.19793.19793.17263.17263.17263.1726
Si22.34963.86323.17003.17001.47945.15581.48001.48004.14714.1471
Si32.34963.86323.17003.17005.15581.47944.14714.14711.48001.4800
H41.48263.17003.17002.39943.64853.64853.63554.35684.35683.6355
H51.48263.17003.17002.39943.64853.64854.35683.63553.63554.3568
H63.19791.47945.15583.64853.64856.31432.40532.40535.50595.5059
H73.19795.15581.47943.64853.64856.31435.50595.50592.40532.4053
H83.17261.48004.14713.63554.35682.40535.50592.40264.56773.8848
H93.17261.48004.14714.35683.63552.40535.50592.40263.88484.5677
H103.17264.14711.48004.35683.63555.50592.40534.56773.88482.4026
H113.17264.14711.48003.63554.35685.50592.40533.88484.56772.4026

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.231 S1 S2 H8 109.787
S1 S2 H9 109.787 S1 S3 H7 111.231
S1 S3 H10 109.787 S1 S3 H11 109.787
S2 S1 S3 110.593 S2 S1 H4 109.542
S2 S1 H5 109.542 S3 S1 H4 109.542
S3 S1 H5 109.542 H4 S1 H5 108.037
H6 S2 H8 108.730 H6 S2 H9 108.730
H7 S3 H10 108.730 H7 S3 H11 108.730
H8 S2 H9 108.520 H10 S3 H11 108.520
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability