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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP=FULLultrafine/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-873.213954
Energy at 298.15K 
HF Energy-872.808004
Nuclear repulsion energy192.744607
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/cc-pCVTZ
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 2251 2251 139.26      
2 A1 2243 2243 16.30      
3 A1 2221 2221 66.31      
4 A1 971 971 74.22      
5 A1 946 946 1.84      
6 A1 908 908 191.97      
7 A1 573 573 6.21      
8 A1 387 387 0.56      
9 A1 97 97 1.39      
10 A2 2248 2248 0.00      
11 A2 962 962 0.00      
12 A2 717 717 0.00      
13 A2 423 423 0.00      
14 A2 84 84 0.00      
15 B1 2253 2253 233.98      
16 B1 2229 2229 25.27      
17 B1 966 966 77.02      
18 B1 603 603 9.53      
19 B1 319 319 20.08      
20 B1 101 101 0.06      
21 B2 2250 2250 76.35      
22 B2 2239 2239 96.35      
23 B2 963 963 36.85      
24 B2 895 895 331.05      
25 B2 729 729 294.53      
26 B2 466 466 7.96      
27 B2 439 439 16.96      

Unscaled Zero Point Vibrational Energy (zpe) 14741.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14741.6 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 B2PLYP=FULLultrafine/cc-pCVTZ
ABC
0.30928 0.06620 0.05778

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.897
Si2 0.000 1.939 -0.422
Si3 0.000 -1.939 -0.422
H4 1.197 0.000 1.771
H5 -1.197 0.000 1.771
H6 0.000 3.154 0.421
H7 0.000 -3.154 0.421
H8 1.200 1.963 -1.286
H9 -1.200 1.963 -1.286
H10 -1.200 -1.963 -1.286
H11 1.200 -1.963 -1.286

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34492.34491.48231.48233.19003.19003.17213.17213.17213.1721
Si22.34493.87783.16243.16241.47905.16241.47931.47934.17334.1733
Si32.34493.87783.16243.16245.16241.47904.17334.17331.47931.4793
H41.48233.16243.16242.39503.63393.63393.63314.35304.35303.6331
H51.48233.16243.16242.39503.63393.63394.35303.63313.63314.3530
H63.19001.47905.16243.63393.63396.30852.40262.40265.52685.5268
H73.19005.16241.47903.63393.63396.30855.52685.52682.40262.4026
H83.17211.47934.17333.63314.35302.40265.52682.40064.60263.9270
H93.17211.47934.17334.35303.63312.40265.52682.40063.92704.6026
H103.17214.17331.47934.35303.63315.52682.40264.60263.92702.4006
H113.17214.17331.47933.63314.35305.52682.40263.92704.60262.4006

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.036 S1 S2 H8 110.019
S1 S2 H9 110.019 S1 S3 H7 111.036
S1 S3 H10 110.019 S1 S3 H11 110.019
S2 S1 S3 111.553 S2 S1 H4 109.359
S2 S1 H5 109.359 S3 S1 H4 109.359
S3 S1 H5 109.359 H4 S1 H5 107.772
H6 S2 H8 108.620 H6 S2 H9 108.620
H7 S3 H10 108.620 H7 S3 H11 108.620
H8 S2 H9 108.466 H10 S3 H11 108.466
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability