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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-868.180928
Energy at 298.15K-868.188447
HF Energy-868.115931
Nuclear repulsion energy190.847097
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/3-21G
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 2210 2104 151.62      
2 A1 2197 2092 4.97      
3 A1 2183 2078 76.09      
4 A1 952 906 74.91      
5 A1 921 877 4.65      
6 A1 875 833 193.39      
7 A1 566 539 9.20      
8 A1 365 347 0.25      
9 A1 104 99 1.38      
10 A2 2207 2101 0.00      
11 A2 944 898 0.00      
12 A2 723 688 0.00      
13 A2 439 418 0.00      
14 A2 66 63 0.00      
15 B1 2213 2107 261.15      
16 B1 2197 2091 5.85      
17 B1 948 903 80.60      
18 B1 590 562 11.48      
19 B1 306 291 19.62      
20 B1 86 82 0.01      
21 B2 2208 2102 66.66      
22 B2 2191 2086 121.16      
23 B2 947 902 39.93      
24 B2 861 819 312.95      
25 B2 711 676 274.64      
26 B2 457 435 22.07      
27 B2 425 404 2.66      

Unscaled Zero Point Vibrational Energy (zpe) 14444.9 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 13751.5 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/3-21G
ABC
0.29248 0.06600 0.05711

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.932
Si2 0.000 1.941 -0.436
Si3 0.000 -1.941 -0.436
H4 1.217 0.000 1.806
H5 -1.217 0.000 1.806
H6 0.000 3.191 0.389
H7 0.000 -3.191 0.389
H8 1.214 1.934 -1.310
H9 -1.214 1.934 -1.310
H10 -1.214 -1.934 -1.310
H11 1.214 -1.934 -1.310

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.37472.37471.49821.49823.23643.23643.20043.20043.20043.2004
Si22.37473.88283.20553.20551.49655.19771.49661.49664.15434.1543
Si32.37473.88283.20553.20555.19771.49654.15434.15431.49661.4966
H41.49823.20553.20552.43333.69723.69723.66804.40044.40043.6680
H51.49823.20553.20552.43333.69723.69724.40043.66803.66804.4004
H63.23641.49655.19773.69723.69726.38102.43722.43725.53365.5336
H73.23645.19771.49653.69723.69726.38105.53365.53362.43722.4372
H83.20041.49664.15433.66804.40042.43725.53362.42854.56713.8679
H93.20041.49664.15434.40043.66802.43725.53362.42853.86794.5671
H103.20044.15431.49664.40043.66805.53362.43724.56713.86792.4285
H113.20044.15431.49663.66804.40045.53362.43723.86794.56712.4285

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.422 S1 S2 H8 109.423
S1 S2 H9 109.423 S1 S3 H7 111.422
S1 S3 H10 109.423 S1 S3 H11 109.423
S2 S1 S3 109.679 S2 S1 H4 109.638
S2 S1 H5 109.638 S3 S1 H4 109.638
S3 S1 H5 109.638 H4 S1 H5 108.592
H6 S2 H8 109.032 H6 S2 H9 109.032
H7 S3 H10 109.032 H7 S3 H11 109.032
H8 S2 H9 108.454 H10 S3 H11 108.454
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability