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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-367.652588
Energy at 298.15K-367.660499
Nuclear repulsion energy111.336701
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 MP4/3-21G
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 3103 3009        
2 A1 3022 2931        
3 A1 2125 2061        
4 A1 1545 1499        
5 A1 1393 1351        
6 A1 964 935        
7 A1 938 910        
8 A1 634 615        
9 A1 197 191        
10 A2 3099 3005        
11 A2 1538 1492        
12 A2 936 908        
13 A2 615 597        
14 A2 145 141        
15 B1 3100 3006        
16 B1 2124 2060        
17 B1 1549 1502        
18 B1 953 924        
19 B1 464 450        
20 B1 156 152        
21 B2 3102 3009        
22 B2 3023 2932        
23 B2 1539 1493        
24 B2 1386 1344        
25 B2 947 918        
26 B2 715 694        
27 B2 688 667        

Unscaled Zero Point Vibrational Energy (zpe) 19999.8 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 19395.8 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 MP4/3-21G
ABC
0.53250 0.18568 0.15323

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

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 1.457
H3 1.222 0.000 1.457
C4 0.000 1.598 -0.528
C5 0.000 -1.598 -0.528
H6 0.000 2.501 0.100
H7 0.000 -2.501 0.100
H8 0.892 1.626 -1.172
H9 -0.892 1.626 -1.172
H10 -0.892 -1.626 -1.172
H11 0.892 -1.626 -1.172

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.51281.51281.93681.93682.54402.54402.54112.54112.54112.5411
H21.51282.44422.82672.82673.09693.09693.74483.10883.10883.7448
H31.51282.44422.82672.82673.09693.09693.10883.74483.74483.1088
C41.93682.82672.82673.19671.09974.14721.10011.10013.40643.4064
C51.93682.82672.82673.19674.14721.09973.40643.40641.10011.1001
H62.54403.09693.09691.09974.14725.00211.78301.78304.40934.4093
H72.54403.09693.09694.14721.09975.00214.40934.40931.78301.7830
H82.54113.74483.10881.10013.40641.78304.40931.78333.70823.2513
H92.54113.10883.74481.10013.40641.78304.40931.78333.25133.7082
H102.54113.10883.74483.40641.10014.40931.78303.70823.25131.7833
H112.54113.74483.10883.40641.10014.40931.78303.25133.70821.7833

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.784 Si1 C4 H8 110.547
Si1 C4 H9 110.547 Si1 C5 H7 110.784
Si1 C5 H10 110.547 Si1 C5 H11 110.547
H2 Si1 H3 107.771 H2 Si1 C4 109.442
H2 Si1 C5 109.442 H3 Si1 C4 109.442
H3 Si1 C5 109.442 C4 Si1 C5 111.231
H6 C4 H8 108.294 H6 C4 H9 108.294
H7 C5 H10 108.294 H7 C5 H11 108.294
H8 C4 H9 108.288 H10 C5 H11 108.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability