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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-369.788531
Energy at 298.15K-369.796472
Nuclear repulsion energy113.983471
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 MP2/6-311G**
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 3174 3016 10.54      
2 A1 3077 2924 3.43      
3 A1 2289 2175 124.87      
4 A1 1481 1407 3.07      
5 A1 1320 1255 14.58      
6 A1 1008 958 128.52      
7 A1 875 831 32.50      
8 A1 673 639 4.80      
9 A1 208 197 1.34      
10 A2 3171 3013 0.00      
11 A2 1473 1400 0.00      
12 A2 911 866 0.00      
13 A2 588 559 0.00      
14 A2 154 146 0.00      
15 B1 3172 3014 18.82      
16 B1 2285 2172 174.46      
17 B1 1485 1411 9.81      
18 B1 905 860 81.59      
19 B1 468 444 15.59      
20 B1 172 163 0.01      
21 B2 3174 3016 6.20      
22 B2 3078 2924 5.79      
23 B2 1474 1401 1.63      
24 B2 1313 1247 36.05      
25 B2 956 908 277.20      
26 B2 745 708 13.93      
27 B2 649 617 15.55      

Unscaled Zero Point Vibrational Energy (zpe) 20137.3 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 19134.4 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 MP2/6-311G**
ABC
0.55712 0.19648 0.16213

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.551
H2 -1.197 0.000 1.423
H3 1.197 0.000 1.423
C4 0.000 1.549 -0.512
C5 0.000 -1.549 -0.512
H6 0.000 2.452 0.104
H7 0.000 -2.452 0.104
H8 0.884 1.582 -1.155
H9 -0.884 1.582 -1.155
H10 -0.884 -1.582 -1.155
H11 0.884 -1.582 -1.155

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48141.48141.87811.87812.49232.49232.48852.48852.48852.4885
H21.48142.39422.75262.75263.03073.03073.67183.04093.04093.6718
H31.48142.39422.75262.75263.03073.03073.04093.67183.67183.0409
C41.87812.75262.75263.09721.09364.04781.09401.09403.31563.3156
C51.87812.75262.75263.09724.04781.09363.31563.31561.09401.0940
H62.49233.03073.03071.09364.04784.90401.76801.76804.31724.3172
H72.49233.03073.03074.04781.09364.90404.31724.31721.76801.7680
H82.48853.67183.04091.09403.31561.76804.31721.76873.62403.1631
H92.48853.04093.67181.09403.31561.76804.31721.76873.16313.6240
H102.48853.04093.67183.31561.09404.31721.76803.62403.16311.7687
H112.48853.67183.04093.31561.09404.31721.76803.16313.62401.7687

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.242 Si1 C4 H8 110.944
Si1 C4 H9 110.944 Si1 C5 H7 111.242
Si1 C5 H10 110.944 Si1 C5 H11 110.944
H2 Si1 H3 107.815 H2 Si1 C4 109.469
H2 Si1 C5 109.469 H3 Si1 C4 109.469
H3 Si1 C5 109.469 C4 Si1 C5 111.087
H6 C4 H8 107.843 H6 C4 H9 107.843
H7 C5 H10 107.843 H7 C5 H11 107.843
H8 C4 H9 107.879 H10 C5 H11 107.879
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability