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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCD/cc-pV(T+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 CCD/cc-pV(T+d)Z
 hartrees
Energy at 0K-871.943743
Energy at 298.15K-871.951498
HF Energy-871.489793
Nuclear repulsion energy192.443082
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 CCD/cc-pV(T+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 2250 2143 124.35      
2 A1 2243 2136 32.47      
3 A1 2223 2117 71.99      
4 A1 977 930 76.36      
5 A1 954 909 4.92      
6 A1 917 873 202.79      
7 A1 579 551 6.78      
8 A1 395 376 0.60      
9 A1 97 92 1.50      
10 A2 2245 2138 0.00      
11 A2 968 922 0.00      
12 A2 720 686 0.00      
13 A2 427 407 0.00      
14 A2 88 83 0.00      
15 B1 2250 2143 244.99      
16 B1 2230 2124 20.90      
17 B1 972 926 82.14      
18 B1 610 580 9.68      
19 B1 324 308 22.07      
20 B1 103 98 0.07      
21 B2 2249 2141 97.81      
22 B2 2238 2131 82.22      
23 B2 969 922 38.27      
24 B2 905 862 334.65      
25 B2 738 703 297.21      
26 B2 473 450 9.08      
27 B2 445 424 19.48      

Unscaled Zero Point Vibrational Energy (zpe) 14793.7 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 14086.5 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 CCD/cc-pV(T+d)Z
ABC
0.30430 0.06637 0.05775

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.908
Si2 0.000 1.936 -0.426
Si3 0.000 -1.936 -0.426
H4 1.200 0.000 1.781
H5 -1.200 0.000 1.781
H6 0.000 3.160 0.408
H7 0.000 -3.160 0.408
H8 1.202 1.952 -1.292
H9 -1.202 1.952 -1.292
H10 -1.202 -1.952 -1.292
H11 1.202 -1.952 -1.292

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35122.35121.48431.48433.19953.19953.17713.17713.17713.1771
Si22.35123.87253.17193.17191.48115.16421.48171.48174.16084.1608
Si32.35123.87253.17193.17195.16421.48114.16084.16081.48171.4817
H41.48433.17193.17192.40033.64873.64873.64044.36174.36173.6404
H51.48433.17193.17192.40033.64873.64874.36173.64043.64044.3617
H63.19951.48115.16423.64873.64876.32042.40732.40735.51985.5198
H73.19955.16421.48113.64873.64876.32045.51985.51982.40732.4073
H83.17711.48174.16083.64044.36172.40735.51982.40484.58493.9036
H93.17711.48174.16084.36173.64042.40735.51982.40483.90364.5849
H103.17714.16081.48174.36173.64045.51982.40734.58493.90362.4048
H113.17714.16081.48173.64044.36175.51982.40733.90364.58492.4048

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.166 S1 S2 H8 109.885
S1 S2 H9 109.885 S1 S3 H7 111.166
S1 S3 H10 109.885 S1 S3 H11 109.885
S2 S1 S3 110.872 S2 S1 H4 109.499
S2 S1 H5 109.499 S3 S1 H4 109.499
S3 S1 H5 109.499 H4 S1 H5 107.918
H6 S2 H8 108.681 H6 S2 H9 108.681
H7 S3 H10 108.681 H7 S3 H11 108.681
H8 S2 H9 108.484 H10 S3 H11 108.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability