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 | -872.269753 |
Energy at 298.15K | -872.277551 |
HF Energy | -871.489249 |
Nuclear repulsion energy | 194.091151 |
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 | 2275 | 2275 | 121.07 | |||
2 | A1 | 2265 | 2265 | 27.29 | |||
3 | A1 | 2248 | 2248 | 70.88 | |||
4 | A1 | 985 | 985 | 78.50 | |||
5 | A1 | 959 | 959 | 0.30 | |||
6 | A1 | 917 | 917 | 204.22 | |||
7 | A1 | 581 | 581 | 6.20 | |||
8 | A1 | 404 | 404 | 0.59 | |||
9 | A1 | 94 | 94 | 1.48 | |||
10 | A2 | 2271 | 2271 | 0.00 | |||
11 | A2 | 977 | 977 | 0.00 | |||
12 | A2 | 724 | 724 | 0.00 | |||
13 | A2 | 423 | 423 | 0.00 | |||
14 | A2 | 97 | 97 | 0.00 | |||
15 | B1 | 2276 | 2276 | 239.00 | |||
16 | B1 | 2256 | 2256 | 16.64 | |||
17 | B1 | 982 | 982 | 79.93 | |||
18 | B1 | 610 | 610 | 9.69 | |||
19 | B1 | 322 | 322 | 21.84 | |||
20 | B1 | 113 | 113 | 0.12 | |||
21 | B2 | 2274 | 2274 | 94.83 | |||
22 | B2 | 2261 | 2261 | 82.49 | |||
23 | B2 | 978 | 978 | 39.10 | |||
24 | B2 | 903 | 903 | 333.83 | |||
25 | B2 | 732 | 732 | 280.23 | |||
26 | B2 | 479 | 479 | 7.24 | |||
27 | B2 | 441 | 441 | 23.67 |
A | B | C |
---|---|---|
0.30441 | 0.06816 | 0.05907 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.911 |
Si2 | 0.000 | 1.910 | -0.426 |
Si3 | 0.000 | -1.910 | -0.426 |
H4 | 1.197 | 0.000 | 1.777 |
H5 | -1.197 | 0.000 | 1.777 |
H6 | 0.000 | 3.138 | 0.391 |
H7 | 0.000 | -3.138 | 0.391 |
H8 | 1.197 | 1.913 | -1.288 |
H9 | -1.197 | 1.913 | -1.288 |
H10 | -1.197 | -1.913 | -1.288 |
H11 | 1.197 | -1.913 | -1.288 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3311 | 2.3311 | 1.4774 | 1.4774 | 3.1803 | 3.1803 | 3.1509 | 3.1509 | 3.1509 | 3.1509 | Si2 | 2.3311 | 3.8194 | 3.1516 | 3.1516 | 1.4746 | 5.1129 | 1.4751 | 1.4751 | 4.0977 | 4.0977 | Si3 | 2.3311 | 3.8194 | 3.1516 | 3.1516 | 5.1129 | 1.4746 | 4.0977 | 4.0977 | 1.4751 | 1.4751 | H4 | 1.4774 | 3.1516 | 3.1516 | 2.3938 | 3.6329 | 3.6329 | 3.6129 | 4.3342 | 4.3342 | 3.6129 | H5 | 1.4774 | 3.1516 | 3.1516 | 2.3938 | 3.6329 | 3.6329 | 4.3342 | 3.6129 | 3.6129 | 4.3342 | H6 | 3.1803 | 1.4746 | 5.1129 | 3.6329 | 3.6329 | 6.2750 | 2.3978 | 2.3978 | 5.4554 | 5.4554 | H7 | 3.1803 | 5.1129 | 1.4746 | 3.6329 | 3.6329 | 6.2750 | 5.4554 | 5.4554 | 2.3978 | 2.3978 | H8 | 3.1509 | 1.4751 | 4.0977 | 3.6129 | 4.3342 | 2.3978 | 5.4554 | 2.3943 | 4.5139 | 3.8266 | H9 | 3.1509 | 1.4751 | 4.0977 | 4.3342 | 3.6129 | 2.3978 | 5.4554 | 2.3943 | 3.8266 | 4.5139 | H10 | 3.1509 | 4.0977 | 1.4751 | 4.3342 | 3.6129 | 5.4554 | 2.3978 | 4.5139 | 3.8266 | 2.3943 | H11 | 3.1509 | 4.0977 | 1.4751 | 3.6129 | 4.3342 | 5.4554 | 2.3978 | 3.8266 | 4.5139 | 2.3943 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.378 | S1 | S2 | H8 | 109.697 | |
S1 | S2 | H9 | 109.697 | S1 | S3 | H7 | 111.378 | |
S1 | S3 | H10 | 109.697 | S1 | S3 | H11 | 109.697 | |
S2 | S1 | S3 | 110.016 | S2 | S1 | H4 | 109.644 | |
S2 | S1 | H5 | 109.644 | S3 | S1 | H4 | 109.644 | |
S3 | S1 | H5 | 109.644 | H4 | S1 | H5 | 108.222 | |
H6 | S2 | H8 | 108.758 | H6 | S2 | H9 | 108.758 | |
H7 | S3 | H10 | 108.758 | H7 | S3 | H11 | 108.758 | |
H8 | S2 | H9 | 108.497 | H10 | S3 | H11 | 108.497 |