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 | -871.853303 |
Energy at 298.15K | -871.860955 |
HF Energy | -871.436586 |
Nuclear repulsion energy | 191.441797 |
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 | 2247 | 2164 | ||||
2 | A1 | 2234 | 2152 | ||||
3 | A1 | 2217 | 2136 | ||||
4 | A1 | 957 | 922 | ||||
5 | A1 | 934 | 899 | ||||
6 | A1 | 897 | 864 | ||||
7 | A1 | 567 | 546 | ||||
8 | A1 | 389 | 375 | ||||
9 | A1 | 96 | 93 | ||||
10 | A2 | 2243 | 2160 | ||||
11 | A2 | 949 | 914 | ||||
12 | A2 | 710 | 684 | ||||
13 | A2 | 421 | 406 | ||||
14 | A2 | 90 | 86 | ||||
15 | B1 | 2247 | 2165 | ||||
16 | B1 | 2228 | 2146 | ||||
17 | B1 | 953 | 918 | ||||
18 | B1 | 597 | 575 | ||||
19 | B1 | 314 | 302 | ||||
20 | B1 | 102 | 99 | ||||
21 | B2 | 2246 | 2163 | ||||
22 | B2 | 2230 | 2148 | ||||
23 | B2 | 950 | 915 | ||||
24 | B2 | 884 | 851 | ||||
25 | B2 | 721 | 694 | ||||
26 | B2 | 467 | 450 | ||||
27 | B2 | 437 | 421 |
A | B | C |
---|---|---|
0.30019 | 0.06588 | 0.05728 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.914 |
Si2 | 0.000 | 1.943 | -0.428 |
Si3 | 0.000 | -1.943 | -0.428 |
H4 | 1.210 | 0.000 | 1.795 |
H5 | -1.210 | 0.000 | 1.795 |
H6 | 0.000 | 3.180 | 0.409 |
H7 | 0.000 | -3.180 | 0.409 |
H8 | 1.212 | 1.954 | -1.302 |
H9 | -1.212 | 1.954 | -1.302 |
H10 | -1.212 | -1.954 | -1.302 |
H11 | 1.212 | -1.954 | -1.302 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3614 | 2.3614 | 1.4967 | 1.4967 | 3.2200 | 3.2200 | 3.1936 | 3.1936 | 3.1936 | 3.1936 | Si2 | 2.3614 | 3.8858 | 3.1907 | 3.1907 | 1.4936 | 5.1909 | 1.4941 | 1.4941 | 4.1739 | 4.1739 | Si3 | 2.3614 | 3.8858 | 3.1907 | 3.1907 | 5.1909 | 1.4936 | 4.1739 | 4.1739 | 1.4941 | 1.4941 | H4 | 1.4967 | 3.1907 | 3.1907 | 2.4201 | 3.6740 | 3.6740 | 3.6620 | 4.3904 | 4.3904 | 3.6620 | H5 | 1.4967 | 3.1907 | 3.1907 | 2.4201 | 3.6740 | 3.6740 | 4.3904 | 3.6620 | 3.6620 | 4.3904 | H6 | 3.2200 | 1.4936 | 5.1909 | 3.6740 | 3.6740 | 6.3602 | 2.4284 | 2.4284 | 5.5461 | 5.5461 | H7 | 3.2200 | 5.1909 | 1.4936 | 3.6740 | 3.6740 | 6.3602 | 5.5461 | 5.5461 | 2.4284 | 2.4284 | H8 | 3.1936 | 1.4941 | 4.1739 | 3.6620 | 4.3904 | 2.4284 | 5.5461 | 2.4237 | 4.5994 | 3.9090 | H9 | 3.1936 | 1.4941 | 4.1739 | 4.3904 | 3.6620 | 2.4284 | 5.5461 | 2.4237 | 3.9090 | 4.5994 | H10 | 3.1936 | 4.1739 | 1.4941 | 4.3904 | 3.6620 | 5.5461 | 2.4284 | 4.5994 | 3.9090 | 2.4237 | H11 | 3.1936 | 4.1739 | 1.4941 | 3.6620 | 4.3904 | 5.5461 | 2.4284 | 3.9090 | 4.5994 | 2.4237 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.288 | S1 | S2 | H8 | 109.804 | |
S1 | S2 | H9 | 109.804 | S1 | S3 | H7 | 111.288 | |
S1 | S3 | H10 | 109.804 | S1 | S3 | H11 | 109.804 | |
S2 | S1 | S3 | 110.727 | S2 | S1 | H4 | 109.542 | |
S2 | S1 | H5 | 109.542 | S3 | S1 | H4 | 109.542 | |
S3 | S1 | H5 | 109.542 | H4 | S1 | H5 | 107.894 | |
H6 | S2 | H8 | 108.740 | H6 | S2 | H9 | 108.740 | |
H7 | S3 | H10 | 108.740 | H7 | S3 | H11 | 108.740 | |
H8 | S2 | H9 | 108.404 | H10 | S3 | H11 | 108.404 |