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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP=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 B2PLYP=FULL/TZVP
 hartrees
Energy at 0K-872.909337
Energy at 298.15K-872.917081
HF Energy-872.770794
Nuclear repulsion energy191.882993
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=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 2247 2144 158.54      
2 A1 2238 2136 12.89      
3 A1 2217 2115 74.53      
4 A1 971 927 81.21      
5 A1 946 903 3.10      
6 A1 908 866 204.26      
7 A1 578 551 8.04      
8 A1 386 369 0.72      
9 A1 99 95 1.65      
10 A2 2244 2142 0.00      
11 A2 962 918 0.00      
12 A2 725 691 0.00      
13 A2 431 412 0.00      
14 A2 91 87 0.00      
15 B1 2249 2146 259.67      
16 B1 2225 2123 29.16      
17 B1 967 923 83.42      
18 B1 608 580 11.40      
19 B1 324 309 24.59      
20 B1 107 103 0.06      
21 B2 2246 2143 74.69      
22 B2 2234 2131 110.25      
23 B2 963 919 38.35      
24 B2 896 855 332.80      
25 B2 737 703 325.73      
26 B2 467 446 10.39      
27 B2 445 425 17.05      

Unscaled Zero Point Vibrational Energy (zpe) 14755.8 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 14080.0 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=FULL/TZVP
ABC
0.30876 0.06538 0.05716

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.896
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 3.166 0.433
H7 0.000 -3.166 0.433
H8 1.205 1.979 -1.289
H9 -1.205 1.979 -1.289
H10 -1.205 -1.979 -1.289
H11 1.205 -1.979 -1.289

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35482.35481.48801.48803.19933.19933.18513.18513.18513.1851
Si22.35483.90293.17333.17331.48485.18791.48501.48504.20174.2017
Si32.35483.90293.17333.17335.18791.48484.20174.20171.48501.4850
H41.48803.17333.17332.40493.64173.64173.64564.36894.36893.6456
H51.48803.17333.17332.40493.64173.64174.36893.64563.64564.3689
H63.19931.48485.18793.64173.64176.33112.41342.41345.55755.5575
H73.19935.18791.48483.64173.64176.33115.55755.55752.41342.4134
H83.18511.48504.20173.64564.36892.41345.55752.41044.63463.9584
H93.18511.48504.20174.36893.64562.41345.55752.41043.95844.6346
H103.18514.20171.48504.36893.64565.55752.41344.63463.95842.4104
H113.18514.20171.48503.64564.36895.55752.41343.95844.63462.4104

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.822 S1 S2 H8 110.018
S1 S2 H9 110.018 S1 S3 H7 110.822
S1 S3 H10 110.018 S1 S3 H11 110.018
S2 S1 S3 111.930 S2 S1 H4 109.248
S2 S1 H5 109.248 S3 S1 H4 109.248
S3 S1 H5 109.248 H4 S1 H5 107.828
H6 S2 H8 108.713 H6 S2 H9 108.713
H7 S3 H10 108.713 H7 S3 H11 108.713
H8 S2 H9 108.504 H10 S3 H11 108.504
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability