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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP=FULLultrafine/cc-pV(D+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 B2PLYP=FULLultrafine/cc-pV(D+d)Z
 hartrees
Energy at 0K-872.911146
Energy at 298.15K 
HF Energy-872.767740
Nuclear repulsion energy192.299255
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-pV(D+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 2246 2246 137.04      
2 A1 2235 2235 10.56      
3 A1 2217 2217 65.83      
4 A1 969 969 75.06      
5 A1 944 944 2.57      
6 A1 907 907 190.86      
7 A1 574 574 6.26      
8 A1 387 387 0.54      
9 A1 99 99 1.39      
10 A2 2243 2243 0.00      
11 A2 960 960 0.00      
12 A2 720 720 0.00      
13 A2 424 424 0.00      
14 A2 88 88 0.00      
15 B1 2248 2248 223.76      
16 B1 2226 2226 21.93      
17 B1 964 964 77.48      
18 B1 605 605 9.38      
19 B1 318 318 19.95      
20 B1 104 104 0.05      
21 B2 2244 2244 63.66      
22 B2 2231 2231 103.28      
23 B2 961 961 36.85      
24 B2 894 894 327.07      
25 B2 732 732 290.43      
26 B2 466 466 7.18      
27 B2 440 440 16.89      

Unscaled Zero Point Vibrational Energy (zpe) 14722.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14722.7 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-pV(D+d)Z
ABC
0.30766 0.06601 0.05762

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pV(D+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.899
Si2 0.000 1.941 -0.422
Si3 0.000 -1.941 -0.422
H4 1.204 0.000 1.776
H5 -1.204 0.000 1.776
H6 0.000 3.162 0.427
H7 0.000 -3.162 0.427
H8 1.207 1.965 -1.291
H9 -1.207 1.965 -1.291
H10 -1.207 -1.965 -1.291
H11 1.207 -1.965 -1.291

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34802.34801.49001.49003.19713.19713.17973.17973.17973.1797
Si22.34803.88253.17023.17021.48705.17351.48711.48714.17974.1797
Si32.34803.88253.17023.17025.17351.48704.17974.17971.48711.4871
H41.49003.17023.17022.40903.64273.64273.64184.36784.36783.6418
H51.49003.17023.17022.40903.64273.64274.36783.64183.64184.3678
H63.19711.48705.17353.64273.64276.32412.41642.41645.54015.5401
H73.19715.17351.48703.64273.64276.32415.54015.54012.41642.4164
H83.17971.48714.17973.64184.36782.41645.54012.41384.61213.9300
H93.17971.48714.17974.36783.64182.41645.54012.41383.93004.6121
H103.17974.17971.48714.36783.64185.54012.41644.61213.93002.4138
H113.17974.17971.48713.64184.36785.54012.41643.93004.61212.4138

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.954 S1 S2 H8 109.979
S1 S2 H9 109.979 S1 S3 H7 110.954
S1 S3 H10 109.979 S1 S3 H11 109.979
S2 S1 S3 111.538 S2 S1 H4 109.337
S2 S1 H5 109.337 S3 S1 H4 109.337
S3 S1 H5 109.337 H4 S1 H5 107.882
H6 S2 H8 108.682 H6 S2 H9 108.682
H7 S3 H10 108.682 H7 S3 H11 108.682
H8 S2 H9 108.509 H10 S3 H11 108.509
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability