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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-19.562645
Energy at 298.15K-19.570489
Nuclear repulsion energy42.340754
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/CEP-121G
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 3082 3008 28.38      
2 A1 2969 2897 12.98      
3 A1 2142 2091 134.71      
4 A1 1489 1454 6.72      
5 A1 1375 1342 13.34      
6 A1 955 932 128.78      
7 A1 923 901 17.15      
8 A1 629 614 4.94      
9 A1 200 195 1.89      
10 A2 3077 3003 0.00      
11 A2 1482 1446 0.00      
12 A2 922 900 0.00      
13 A2 603 589 0.00      
14 A2 127 124 0.00      
15 B1 3079 3005 48.99      
16 B1 2153 2101 200.37      
17 B1 1491 1455 15.58      
18 B1 941 918 78.58      
19 B1 453 442 19.72      
20 B1 145 141 0.00      
21 B2 3081 3007 16.46      
22 B2 2969 2897 25.43      
23 B2 1483 1447 4.12      
24 B2 1364 1331 30.78      
25 B2 936 913 228.88      
26 B2 705 688 24.14      
27 B2 677 661 30.26      

Unscaled Zero Point Vibrational Energy (zpe) 19723.8 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 19250.4 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/CEP-121G
ABC
0.53291 0.18621 0.15365

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.565
H2 -1.222 0.000 1.460
H3 1.222 0.000 1.460
C4 0.000 1.594 -0.527
C5 0.000 -1.594 -0.527
H6 0.000 2.504 0.098
H7 0.000 -2.504 0.098
H8 0.893 1.627 -1.175
H9 -0.893 1.627 -1.175
H10 -0.893 -1.627 -1.175
H11 0.893 -1.627 -1.175

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.51511.51511.93201.93202.54682.54682.54302.54302.54302.5430
H21.51512.44472.82522.82523.10123.10123.74953.11363.11363.7495
H31.51512.44472.82522.82523.10123.10123.11363.74953.74953.1136
C41.93202.82522.82523.18871.10294.14521.10341.10343.40453.4045
C51.93202.82522.82523.18874.14521.10293.40453.40451.10341.1034
H62.54683.10123.10121.10294.14525.00721.78461.78464.41284.4128
H72.54683.10123.10124.14521.10295.00724.41284.41281.78461.7846
H82.54303.74953.11361.10343.40451.78464.41281.78503.71063.2530
H92.54303.11363.74951.10343.40451.78464.41281.78503.25303.7106
H102.54303.11363.74953.40451.10344.41281.78463.71063.25301.7850
H112.54303.74953.11363.40451.10344.41281.78463.25303.71061.7850

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.138 Si1 C4 H8 110.839
Si1 C4 H9 110.839 Si1 C5 H7 111.138
Si1 C5 H10 110.839 Si1 C5 H11 110.839
H2 Si1 H3 107.563 H2 Si1 C4 109.495
H2 Si1 C5 109.495 H3 Si1 C4 109.495
H3 Si1 C5 109.495 C4 Si1 C5 111.224
H6 C4 H8 107.964 H6 C4 H9 107.964
H7 C5 H10 107.964 H7 C5 H11 107.964
H8 C4 H9 107.968 H10 C5 H11 107.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability