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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP=FULLultrafine/aug-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 B2PLYP=FULLultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-872.875227
Energy at 298.15K 
HF Energy-872.755327
Nuclear repulsion energy191.627953
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 B2PLYP=FULLultrafine/aug-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 A1 2236 2152 142.73      
2 A1 2227 2143 15.12      
3 A1 2207 2123 66.51      
4 A1 960 923 73.64      
5 A1 936 901 0.16      
6 A1 892 859 188.57      
7 A1 568 546 6.06      
8 A1 384 369 0.55      
9 A1 95 91 1.41      
10 A2 2233 2149 0.00      
11 A2 953 918 0.00      
12 A2 712 685 0.00      
13 A2 421 405 0.00      
14 A2 73 70 0.00      
15 B1 2239 2155 243.68      
16 B1 2215 2132 19.99      
17 B1 958 922 73.71      
18 B1 599 576 9.52      
19 B1 312 301 20.39      
20 B1 95 91 0.06      
21 B2 2235 2150 77.21      
22 B2 2222 2139 99.03      
23 B2 953 917 38.18      
24 B2 879 846 308.64      
25 B2 718 691 298.42      
26 B2 460 443 8.90      
27 B2 434 418 16.98      

Unscaled Zero Point Vibrational Energy (zpe) 14608.0 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 14057.3 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 B2PLYP=FULLultrafine/aug-cc-pVDZ
ABC
0.30130 0.06593 0.05736

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.912
Si2 0.000 1.942 -0.428
Si3 0.000 -1.942 -0.428
H4 1.210 0.000 1.789
H5 -1.210 0.000 1.789
H6 0.000 3.174 0.413
H7 0.000 -3.174 0.413
H8 1.211 1.955 -1.298
H9 -1.211 1.955 -1.298
H10 -1.211 -1.955 -1.298
H11 1.211 -1.955 -1.298

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35962.35961.49421.49423.21293.21293.18963.18963.18963.1896
Si22.35963.88483.18613.18611.49135.18501.49161.49164.17294.1729
Si32.35963.88483.18613.18615.18501.49134.17294.17291.49161.4916
H41.49423.18613.18612.41903.66483.66483.65454.38344.38343.6545
H51.49423.18613.18612.41903.66483.66484.38343.65453.65454.3834
H63.21291.49135.18503.66483.66486.34802.42542.42545.54085.5408
H73.21295.18501.49133.66483.66486.34805.54085.54082.42542.4254
H83.18961.49164.17293.65454.38342.42545.54082.42204.59913.9096
H93.18961.49164.17294.38343.65452.42545.54082.42203.90964.5991
H103.18964.17291.49164.38343.65455.54082.42544.59913.90962.4220
H113.18964.17291.49163.65454.38345.54082.42543.90964.59912.4220

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.081 S1 S2 H8 109.771
S1 S2 H9 109.771 S1 S3 H7 111.081
S1 S3 H10 109.771 S1 S3 H11 109.771
S2 S1 S3 110.813 S2 S1 H4 109.473
S2 S1 H5 109.473 S3 S1 H4 109.473
S3 S1 H5 109.473 H4 S1 H5 108.086
H6 S2 H8 108.802 H6 S2 H9 108.802
H7 S3 H10 108.802 H7 S3 H11 108.802
H8 S2 H9 108.565 H10 S3 H11 108.565
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability