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 | -872.338494 |
Energy at 298.15K | -872.346246 |
HF Energy | -871.475052 |
Nuclear repulsion energy | 193.821359 |
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 | 2281 | 2150 | 126.58 | |||
2 | A1 | 2270 | 2140 | 22.59 | |||
3 | A1 | 2250 | 2121 | 65.96 | |||
4 | A1 | 981 | 925 | 73.07 | |||
5 | A1 | 954 | 899 | 1.05 | |||
6 | A1 | 913 | 861 | 204.53 | |||
7 | A1 | 580 | 547 | 5.96 | |||
8 | A1 | 401 | 378 | 0.55 | |||
9 | A1 | 94 | 89 | 1.38 | |||
10 | A2 | 2277 | 2146 | 0.00 | |||
11 | A2 | 974 | 918 | 0.00 | |||
12 | A2 | 723 | 681 | 0.00 | |||
13 | A2 | 422 | 398 | 0.00 | |||
14 | A2 | 91 | 86 | 0.00 | |||
15 | B1 | 2282 | 2151 | 231.62 | |||
16 | B1 | 2260 | 2130 | 21.26 | |||
17 | B1 | 978 | 922 | 79.14 | |||
18 | B1 | 609 | 574 | 9.78 | |||
19 | B1 | 320 | 302 | 20.97 | |||
20 | B1 | 109 | 102 | 0.10 | |||
21 | B2 | 2279 | 2149 | 86.91 | |||
22 | B2 | 2266 | 2136 | 87.56 | |||
23 | B2 | 974 | 918 | 40.98 | |||
24 | B2 | 900 | 849 | 331.79 | |||
25 | B2 | 728 | 686 | 285.84 | |||
26 | B2 | 477 | 450 | 7.68 | |||
27 | B2 | 440 | 415 | 21.34 |
A | B | C |
---|---|---|
0.30486 | 0.06783 | 0.05885 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.909 |
Si2 | 0.000 | 1.915 | -0.426 |
Si3 | 0.000 | -1.915 | -0.426 |
H4 | 1.198 | 0.000 | 1.777 |
H5 | -1.198 | 0.000 | 1.777 |
H6 | 0.000 | 3.141 | 0.396 |
H7 | 0.000 | -3.141 | 0.396 |
H8 | 1.199 | 1.920 | -1.287 |
H9 | -1.199 | 1.920 | -1.287 |
H10 | -1.199 | -1.920 | -1.287 |
H11 | 1.199 | -1.920 | -1.287 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3338 | 2.3338 | 1.4796 | 1.4796 | 3.1823 | 3.1823 | 3.1538 | 3.1538 | 3.1538 | 3.1538 | Si2 | 2.3338 | 3.8291 | 3.1547 | 3.1547 | 1.4762 | 5.1217 | 1.4767 | 1.4767 | 4.1087 | 4.1087 | Si3 | 2.3338 | 3.8291 | 3.1547 | 3.1547 | 5.1217 | 1.4762 | 4.1087 | 4.1087 | 1.4767 | 1.4767 | H4 | 1.4796 | 3.1547 | 3.1547 | 2.3970 | 3.6339 | 3.6339 | 3.6157 | 4.3384 | 4.3384 | 3.6157 | H5 | 1.4796 | 3.1547 | 3.1547 | 2.3970 | 3.6339 | 3.6339 | 4.3384 | 3.6157 | 3.6157 | 4.3384 | H6 | 3.1823 | 1.4762 | 5.1217 | 3.6339 | 3.6339 | 6.2814 | 2.4008 | 2.4008 | 5.4662 | 5.4662 | H7 | 3.1823 | 5.1217 | 1.4762 | 3.6339 | 3.6339 | 6.2814 | 5.4662 | 5.4662 | 2.4008 | 2.4008 | H8 | 3.1538 | 1.4767 | 4.1087 | 3.6157 | 4.3384 | 2.4008 | 5.4662 | 2.3984 | 4.5268 | 3.8392 | H9 | 3.1538 | 1.4767 | 4.1087 | 4.3384 | 3.6157 | 2.4008 | 5.4662 | 2.3984 | 3.8392 | 4.5268 | H10 | 3.1538 | 4.1087 | 1.4767 | 4.3384 | 3.6157 | 5.4662 | 2.4008 | 4.5268 | 3.8392 | 2.3984 | H11 | 3.1538 | 4.1087 | 1.4767 | 3.6157 | 4.3384 | 5.4662 | 2.4008 | 3.8392 | 4.5268 | 2.3984 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.283 | S1 | S2 | H8 | 109.664 | |
S1 | S2 | H9 | 109.664 | S1 | S3 | H7 | 111.283 | |
S1 | S3 | H10 | 109.664 | S1 | S3 | H11 | 109.664 | |
S2 | S1 | S3 | 110.241 | S2 | S1 | H4 | 109.594 | |
S2 | S1 | H5 | 109.594 | S3 | S1 | H4 | 109.594 | |
S3 | S1 | H5 | 109.594 | H4 | S1 | H5 | 108.192 | |
H6 | S2 | H8 | 108.790 | H6 | S2 | H9 | 108.790 | |
H7 | S3 | H10 | 108.790 | H7 | S3 | H11 | 108.790 | |
H8 | S2 | H9 | 108.598 | H10 | S3 | H11 | 108.598 |