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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2=FULL/daug-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 MP2=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-872.082490
Energy at 298.15K-872.090179
HF Energy-871.482877
Nuclear repulsion energy194.520243
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 MP2=FULL/daug-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 2296 2296 94.89      
2 A1 2279 2279 39.21      
3 A1 2266 2266 80.98      
4 A1 975 975 64.37      
5 A1 955 955 0.01      
6 A1 907 907 222.98      
7 A1 573 573 5.39      
8 A1 410 410 0.54      
9 A1 84 84 1.47      
10 A2 2284 2284 0.00      
11 A2 969 969 0.00      
12 A2 719 719 0.00      
13 A2 420 420 0.00      
14 A2 80 80 0.00      
15 B1 2291 2291 254.73      
16 B1 2276 2276 5.30      
17 B1 974 974 78.59      
18 B1 604 604 9.61      
19 B1 311 311 22.02      
20 B1 123 123 0.11      
21 B2 2294 2294 129.81      
22 B2 2274 2274 52.56      
23 B2 968 968 44.12      
24 B2 898 898 312.39      
25 B2 716 716 267.60      
26 B2 478 478 9.00      
27 B2 435 435 20.76      

Unscaled Zero Point Vibrational Energy (zpe) 14929.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14929.3 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 MP2=FULL/daug-cc-pVTZ
ABC
0.29243 0.07004 0.05999

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.939
Si2 0.000 1.883 -0.436
Si3 0.000 -1.883 -0.436
H4 1.198 0.000 1.808
H5 -1.198 0.000 1.808
H6 0.000 3.145 0.330
H7 0.000 -3.145 0.330
H8 1.198 1.850 -1.302
H9 -1.198 1.850 -1.302
H10 -1.198 -1.850 -1.302
H11 1.198 -1.850 -1.302

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33172.33171.47941.47943.20303.20303.14313.14313.14313.1431
Si22.33173.76513.16463.16461.47655.08521.47821.47824.01424.0142
Si32.33173.76513.16463.16465.08521.47654.01424.01421.47821.4782
H41.47943.16463.16462.39533.67513.67513.61814.33944.33943.6181
H51.47943.16463.16462.39533.67513.67514.33943.61813.61814.3394
H63.20301.47655.08523.67513.67516.28912.40312.40315.38905.3890
H73.20305.08521.47653.67513.67516.28915.38905.38902.40312.4031
H83.14311.47824.01423.61814.33942.40315.38902.39594.40753.6994
H93.14311.47824.01424.33943.61812.40315.38902.39593.69944.4075
H103.14314.01421.47824.33943.61815.38902.40314.40753.69942.3959
H113.14314.01421.47823.61814.33945.38902.40313.69944.40752.3959

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 112.567 S1 S2 H8 109.115
S1 S2 H9 109.115 S1 S3 H7 112.567
S1 S3 H10 109.115 S1 S3 H11 109.115
S2 S1 S3 107.683 S2 S1 H4 110.266
S2 S1 H5 110.266 S3 S1 H4 110.266
S3 S1 H5 110.266 H4 S1 H5 108.104
H6 S2 H8 108.839 H6 S2 H9 108.839
H7 S3 H10 108.839 H7 S3 H11 108.839
H8 S2 H9 108.275 H10 S3 H11 108.275
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability