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All results from a given calculation for SiH(CH3)3 (trimethylsilane)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-409.014357
Energy at 298.15K-409.024096
HF Energy-408.386036
Nuclear repulsion energy174.955450
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 MP3=FULL/6-31+G**
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 3209 2990 40.56      
2 A1 3119 2906 4.31      
3 A1 2285 2129 196.69      
4 A1 1520 1416 13.43      
5 A1 1363 1270 7.92      
6 A1 914 851 58.81      
7 A1 635 591 2.42      
8 A1 241 225 3.50      
9 A2 3214 2994 0.00      
10 A2 1499 1396 0.00      
11 A2 711 662 0.00      
12 A2 142 133 0.00      
13 E 3214 2994 22.97      
13 E 3214 2994 22.97      
14 E 3208 2988 2.52      
14 E 3208 2988 2.52      
15 E 3119 2906 12.33      
15 E 3119 2906 12.33      
16 E 1511 1408 5.33      
16 E 1511 1408 5.33      
17 E 1503 1400 0.06      
17 E 1503 1400 0.06      
18 E 1354 1261 38.12      
18 E 1354 1261 38.12      
19 E 956 890 183.23      
19 E 956 890 183.24      
20 E 887 826 10.51      
20 E 887 826 10.50      
21 E 732 682 14.30      
21 E 732 682 14.30      
22 E 641 597 14.22      
22 E 641 597 14.22      
23 E 202 188 1.52      
23 E 202 188 1.52      
24 E 167 156 0.00      
24 E 167 156 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 26917.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 25076.7 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 MP3=FULL/6-31+G**
ABC
0.17659 0.17659 0.10433

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.327
H2 0.000 0.000 1.837
C3 0.000 1.547 -0.200
C4 1.340 -0.774 -0.200
C5 -1.340 -0.774 -0.200
H6 0.000 1.560 -1.241
H7 1.351 -0.780 -1.241
H8 -1.351 -0.780 -1.241
H9 -0.853 2.045 0.150
H10 0.853 2.045 0.150
H11 2.198 -0.284 0.150
H12 1.345 -1.761 0.150
H13 -1.345 -1.761 0.150
H14 -2.198 -0.284 0.150

Atom - Atom Distances (Å)
  Si1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
Si11.50951.63441.63441.63442.21222.21222.21222.22302.22302.22302.22302.22302.2230
H21.50952.55752.55752.55753.45063.45063.45062.78482.78482.78482.78482.78482.7848
C31.63442.55752.67972.67971.04122.88562.88561.04781.04782.88193.58833.58832.8819
C41.63442.55752.67972.67972.88561.04122.88563.58832.88191.04781.04782.88193.5883
C51.63442.55752.67972.67972.88562.88561.04122.88193.58833.58832.88191.04781.0478
H62.21223.45061.04122.88562.88562.70292.70291.70211.70213.18863.84413.84413.1886
H72.21223.45062.88561.04122.88562.70292.70293.84413.18861.70211.70213.18863.8441
H82.21223.45062.88562.88561.04122.70292.70293.18863.84413.84413.18861.70211.7021
H92.22302.78481.04783.58832.88191.70213.84413.18861.70563.83814.39533.83812.6897
H102.22302.78481.04782.88193.58831.70213.18863.84411.70562.68973.83814.39533.8381
H112.22302.78482.88191.04783.58833.18861.70213.84413.83812.68971.70563.83814.3953
H122.22302.78483.58831.04782.88193.84411.70213.18864.39533.83811.70562.68973.8381
H132.22302.78483.58832.88191.04783.84413.18861.70213.83814.39533.83812.68971.7056
H142.22302.78482.88193.58831.04783.18863.84411.70212.68973.83814.39533.83811.7056

picture of trimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C3 H6 109.543 Si1 C3 H9 110.023
Si1 C3 H10 110.023 Si1 C4 H7 109.543
Si1 C4 H11 110.023 Si1 C4 H12 110.023
Si1 C5 H8 109.543 Si1 C5 H13 110.023
Si1 C5 H14 110.023 H2 Si1 C3 108.807
H2 Si1 C4 108.807 H2 Si1 C5 108.807
C3 Si1 C4 110.127 C3 Si1 C5 110.127
C4 Si1 C5 110.127 H6 C3 H9 109.134
H6 C3 H10 109.134 H7 C4 H11 109.134
H7 C4 H12 109.134 H8 C5 H13 109.134
H8 C5 H14 109.134 H9 C3 H10 108.963
H11 C4 H12 108.963 H13 C5 H14 108.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability