Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -867.317895 |
Energy at 298.15K | -867.325751 |
HF Energy | -867.073219 |
Nuclear repulsion energy | 194.027223 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2337 | 2223 | 135.49 | |||
2 | A1 | 2325 | 2212 | 9.86 | |||
3 | A1 | 2306 | 2194 | 69.50 | |||
4 | A1 | 992 | 943 | 73.35 | |||
5 | A1 | 967 | 920 | 9.10 | |||
6 | A1 | 933 | 888 | 208.13 | |||
7 | A1 | 600 | 570 | 7.59 | |||
8 | A1 | 416 | 396 | 0.62 | |||
9 | A1 | 103 | 98 | 1.42 | |||
10 | A2 | 2334 | 2221 | 0.00 | |||
11 | A2 | 983 | 935 | 0.00 | |||
12 | A2 | 751 | 714 | 0.00 | |||
13 | A2 | 445 | 423 | 0.00 | |||
14 | A2 | 86 | 82 | 0.00 | |||
15 | B1 | 2338 | 2224 | 220.01 | |||
16 | B1 | 2318 | 2205 | 24.79 | |||
17 | B1 | 987 | 939 | 87.77 | |||
18 | B1 | 629 | 598 | 11.03 | |||
19 | B1 | 321 | 306 | 19.85 | |||
20 | B1 | 105 | 100 | 0.02 | |||
21 | B2 | 2336 | 2222 | 61.28 | |||
22 | B2 | 2321 | 2208 | 110.02 | |||
23 | B2 | 984 | 936 | 39.49 | |||
24 | B2 | 924 | 879 | 339.51 | |||
25 | B2 | 759 | 722 | 277.89 | |||
26 | B2 | 495 | 471 | 5.55 | |||
27 | B2 | 461 | 439 | 20.94 |
A | B | C |
---|---|---|
0.30616 | 0.06813 | 0.05916 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.904 |
Si2 | 0.000 | 1.909 | -0.423 |
Si3 | 0.000 | -1.909 | -0.423 |
H4 | 1.204 | 0.000 | 1.777 |
H5 | -1.204 | 0.000 | 1.777 |
H6 | 0.000 | 3.142 | 0.404 |
H7 | 0.000 | -3.142 | 0.404 |
H8 | 1.204 | 1.915 | -1.291 |
H9 | -1.204 | 1.915 | -1.291 |
H10 | -1.204 | -1.915 | -1.291 |
H11 | 1.204 | -1.915 | -1.291 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3253 | 2.3253 | 1.4873 | 1.4873 | 3.1812 | 3.1812 | 3.1524 | 3.1524 | 3.1524 | 3.1524 | Si2 | 2.3253 | 3.8187 | 3.1523 | 3.1523 | 1.4843 | 5.1184 | 1.4844 | 1.4844 | 4.1025 | 4.1025 | Si3 | 2.3253 | 3.8187 | 3.1523 | 3.1523 | 5.1184 | 1.4843 | 4.1025 | 4.1025 | 1.4844 | 1.4844 | H4 | 1.4873 | 3.1523 | 3.1523 | 2.4080 | 3.6339 | 3.6339 | 3.6172 | 4.3454 | 4.3454 | 3.6172 | H5 | 1.4873 | 3.1523 | 3.1523 | 2.4080 | 3.6339 | 3.6339 | 4.3454 | 3.6172 | 3.6172 | 4.3454 | H6 | 3.1812 | 1.4843 | 5.1184 | 3.6339 | 3.6339 | 6.2834 | 2.4143 | 2.4143 | 5.4678 | 5.4678 | H7 | 3.1812 | 5.1184 | 1.4843 | 3.6339 | 3.6339 | 6.2834 | 5.4678 | 5.4678 | 2.4143 | 2.4143 | H8 | 3.1524 | 1.4844 | 4.1025 | 3.6172 | 4.3454 | 2.4143 | 5.4678 | 2.4080 | 4.5245 | 3.8304 | H9 | 3.1524 | 1.4844 | 4.1025 | 4.3454 | 3.6172 | 2.4143 | 5.4678 | 2.4080 | 3.8304 | 4.5245 | H10 | 3.1524 | 4.1025 | 1.4844 | 4.3454 | 3.6172 | 5.4678 | 2.4143 | 4.5245 | 3.8304 | 2.4080 | H11 | 3.1524 | 4.1025 | 1.4844 | 3.6172 | 4.3454 | 5.4678 | 2.4143 | 3.8304 | 4.5245 | 2.4080 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.322 | S1 | S2 | H8 | 109.699 | |
S1 | S2 | H9 | 109.699 | S1 | S3 | H7 | 111.322 | |
S1 | S3 | H10 | 109.699 | S1 | S3 | H11 | 109.699 | |
S2 | S1 | S3 | 110.394 | S2 | S1 | H4 | 109.578 | |
S2 | S1 | H5 | 109.578 | S3 | S1 | H4 | 109.578 | |
S3 | S1 | H5 | 109.578 | H4 | S1 | H5 | 108.098 | |
H6 | S2 | H8 | 108.828 | H6 | S2 | H9 | 108.828 | |
H7 | S3 | H10 | 108.828 | H7 | S3 | H11 | 108.828 | |
H8 | S2 | H9 | 108.408 | H10 | S3 | H11 | 108.408 |