return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH2(CH3)2 (dimethylsilane)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-369.742455
Energy at 298.15K-369.750372
Nuclear repulsion energy113.096355
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/cc-pVDZ
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 3191 3040 7.72      
2 A1 3084 2937 3.82      
3 A1 2250 2143 116.21      
4 A1 1463 1393 1.68      
5 A1 1286 1225 8.61      
6 A1 985 938 109.22      
7 A1 864 823 36.82      
8 A1 659 628 4.67      
9 A1 202 192 0.74      
10 A2 3188 3037 0.00      
11 A2 1454 1385 0.00      
12 A2 904 861 0.00      
13 A2 583 555 0.00      
14 A2 165 157 0.00      
15 B1 3189 3037 13.73      
16 B1 2250 2143 162.73      
17 B1 1467 1397 6.70      
18 B1 888 846 76.21      
19 B1 464 442 11.89      
20 B1 181 172 0.02      
21 B2 3192 3040 4.32      
22 B2 3084 2938 6.28      
23 B2 1456 1387 0.84      
24 B2 1280 1220 21.37      
25 B2 936 891 246.10      
26 B2 732 698 15.85      
27 B2 644 613 12.29      

Unscaled Zero Point Vibrational Energy (zpe) 20019.9 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 19069.0 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/cc-pVDZ
ABC
0.54859 0.19348 0.15968

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.554
H2 -1.206 0.000 1.436
H3 1.206 0.000 1.436
C4 0.000 1.561 -0.516
C5 0.000 -1.561 -0.516
H6 0.000 2.470 0.109
H7 0.000 -2.470 0.109
H8 0.893 1.592 -1.163
H9 -0.893 1.592 -1.163
H10 -0.893 -1.592 -1.163
H11 0.893 -1.592 -1.163

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49381.49381.89271.89272.50942.50942.50632.50632.50632.5063
H21.49382.41112.77522.77523.05193.05193.70083.06443.06443.7008
H31.49382.41112.77522.77523.05193.05193.06443.70083.70083.0644
C41.89272.77522.77523.12191.10294.07871.10321.10323.34023.3402
C51.89272.77522.77523.12194.07871.10293.34023.34021.10321.1032
H62.50943.05193.05191.10294.07874.93921.78501.78504.34884.3488
H72.50943.05193.05194.07871.10294.93924.34884.34881.78501.7850
H82.50633.70083.06441.10323.34021.78504.34881.78573.65043.1838
H92.50633.06443.70081.10323.34021.78504.34881.78573.18383.6504
H102.50633.06443.70083.34021.10324.34881.78503.65043.18381.7857
H112.50633.70083.06443.34021.10324.34881.78503.18383.65041.7857

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.036 Si1 C4 H8 110.791
Si1 C4 H9 110.791 Si1 C5 H7 111.036
Si1 C5 H10 110.791 Si1 C5 H11 110.791
H2 Si1 H3 107.617 H2 Si1 C4 109.508
H2 Si1 C5 109.508 H3 Si1 C4 109.508
H3 Si1 C5 109.508 C4 Si1 C5 111.122
H6 C4 H8 108.024 H6 C4 H9 108.024
H7 C5 H10 108.024 H7 C5 H11 108.024
H8 C4 H9 108.055 H10 C5 H11 108.055
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability