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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B3LYPultrafine/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYPultrafine/cc-pVTZ
 hartrees
Energy at 0K-873.376989
Energy at 298.15K-873.384613
HF Energy-873.376989
Nuclear repulsion energy191.632301
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 B3LYPultrafine/cc-pVTZ
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 2218 2145 152.35      
2 A1 2209 2136 8.25      
3 A1 2187 2115 65.97      
4 A1 955 924 72.64      
5 A1 931 900 1.05      
6 A1 893 863 180.15      
7 A1 565 546 6.02      
8 A1 376 363 0.51      
9 A1 99 96 1.30      
10 A2 2216 2143 0.00      
11 A2 947 916 0.00      
12 A2 709 685 0.00      
13 A2 421 407 0.00      
14 A2 83 80 0.00      
15 B1 2222 2148 236.98      
16 B1 2196 2123 26.43      
17 B1 951 920 72.51      
18 B1 594 575 9.09      
19 B1 318 307 18.69      
20 B1 99 96 0.04      
21 B2 2217 2143 62.04      
22 B2 2205 2131 111.36      
23 B2 948 917 34.08      
24 B2 880 851 319.53      
25 B2 721 697 302.62      
26 B2 456 441 9.52      
27 B2 435 420 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 14525.9 cm-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 14042.1 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 B3LYPultrafine/cc-pVTZ
ABC
0.31061 0.06495 0.05690

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.892
Si2 0.000 1.958 -0.420
Si3 0.000 -1.958 -0.420
H4 1.201 0.000 1.772
H5 -1.201 0.000 1.772
H6 0.000 3.170 0.440
H7 0.000 -3.170 0.440
H8 1.205 1.995 -1.288
H9 -1.205 1.995 -1.288
H10 -1.205 -1.995 -1.288
H11 1.205 -1.995 -1.288

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35662.35661.48901.48903.20153.20153.19093.19093.19093.1909
Si22.35663.91583.17473.17471.48585.19911.48581.48584.22244.2224
Si32.35663.91583.17473.17475.19911.48584.22244.22241.48581.4858
H41.48903.17473.17472.40263.64163.64163.65224.37384.37383.6522
H51.48903.17473.17472.40263.64163.64164.37383.65223.65224.3738
H63.20151.48585.19913.64163.64166.33912.41242.41245.57745.5774
H73.20155.19911.48583.64163.64166.33915.57745.57742.41242.4124
H83.19091.48584.22243.65224.37382.41245.57742.41064.66103.9892
H93.19091.48584.22244.37383.65222.41245.57742.41063.98924.6610
H103.19094.22241.48584.37383.65225.57742.41244.66103.98922.4106
H113.19094.22241.48583.65224.37385.57742.41243.98924.66102.4106

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