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 | -871.832362 |
Energy at 298.15K | -871.839988 |
HF Energy | -871.436645 |
Nuclear repulsion energy | 190.976823 |
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 | 2234 | 2129 | ||||
2 | A1 | 2222 | 2118 | ||||
3 | A1 | 2204 | 2100 | ||||
4 | A1 | 956 | 911 | ||||
5 | A1 | 933 | 889 | ||||
6 | A1 | 896 | 854 | ||||
7 | A1 | 566 | 539 | ||||
8 | A1 | 386 | 368 | ||||
9 | A1 | 96 | 92 | ||||
10 | A2 | 2230 | 2125 | ||||
11 | A2 | 948 | 904 | ||||
12 | A2 | 710 | 676 | ||||
13 | A2 | 422 | 402 | ||||
14 | A2 | 84 | 80 | ||||
15 | B1 | 2234 | 2130 | ||||
16 | B1 | 2214 | 2110 | ||||
17 | B1 | 952 | 907 | ||||
18 | B1 | 597 | 569 | ||||
19 | B1 | 314 | 299 | ||||
20 | B1 | 97 | 93 | ||||
21 | B2 | 2233 | 2128 | ||||
22 | B2 | 2218 | 2114 | ||||
23 | B2 | 949 | 905 | ||||
24 | B2 | 883 | 841 | ||||
25 | B2 | 721 | 687 | ||||
26 | B2 | 466 | 444 | ||||
27 | B2 | 436 | 416 |
A | B | C |
---|---|---|
0.30088 | 0.06528 | 0.05686 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.912 |
Si2 | 0.000 | 1.952 | -0.428 |
Si3 | 0.000 | -1.952 | -0.428 |
H4 | 1.211 | 0.000 | 1.793 |
H5 | -1.211 | 0.000 | 1.793 |
H6 | 0.000 | 3.185 | 0.416 |
H7 | 0.000 | -3.185 | 0.416 |
H8 | 1.213 | 1.969 | -1.301 |
H9 | -1.213 | 1.969 | -1.301 |
H10 | -1.213 | -1.969 | -1.301 |
H11 | 1.213 | -1.969 | -1.301 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3677 | 2.3677 | 1.4974 | 1.4974 | 3.2238 | 3.2238 | 3.2006 | 3.2006 | 3.2006 | 3.2006 | Si2 | 2.3677 | 3.9046 | 3.1952 | 3.1952 | 1.4940 | 5.2065 | 1.4945 | 1.4945 | 4.1961 | 4.1961 | Si3 | 2.3677 | 3.9046 | 3.1952 | 3.1952 | 5.2065 | 1.4940 | 4.1961 | 4.1961 | 1.4945 | 1.4945 | H4 | 1.4974 | 3.1952 | 3.1952 | 2.4212 | 3.6755 | 3.6755 | 3.6676 | 4.3958 | 4.3958 | 3.6676 | H5 | 1.4974 | 3.1952 | 3.1952 | 2.4212 | 3.6755 | 3.6755 | 4.3958 | 3.6676 | 3.6676 | 4.3958 | H6 | 3.2238 | 1.4940 | 5.2065 | 3.6755 | 3.6755 | 6.3708 | 2.4288 | 2.4288 | 5.5663 | 5.5663 | H7 | 3.2238 | 5.2065 | 1.4940 | 3.6755 | 3.6755 | 6.3708 | 5.5663 | 5.5663 | 2.4288 | 2.4288 | H8 | 3.2006 | 1.4945 | 4.1961 | 3.6676 | 4.3958 | 2.4288 | 5.5663 | 2.4251 | 4.6243 | 3.9374 | H9 | 3.2006 | 1.4945 | 4.1961 | 4.3958 | 3.6676 | 2.4288 | 5.5663 | 2.4251 | 3.9374 | 4.6243 | H10 | 3.2006 | 4.1961 | 1.4945 | 4.3958 | 3.6676 | 5.5663 | 2.4288 | 4.6243 | 3.9374 | 2.4251 | H11 | 3.2006 | 4.1961 | 1.4945 | 3.6676 | 4.3958 | 5.5663 | 2.4288 | 3.9374 | 4.6243 | 2.4251 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.170 | S1 | S2 | H8 | 109.861 | |
S1 | S2 | H9 | 109.861 | S1 | S3 | H7 | 111.170 | |
S1 | S3 | H10 | 109.861 | S1 | S3 | H11 | 109.861 | |
S2 | S1 | S3 | 111.088 | S2 | S1 | H4 | 109.451 | |
S2 | S1 | H5 | 109.451 | S3 | S1 | H4 | 109.451 | |
S3 | S1 | H5 | 109.451 | H4 | S1 | H5 | 107.889 | |
H6 | S2 | H8 | 108.719 | H6 | S2 | H9 | 108.719 | |
H7 | S3 | H10 | 108.719 | H7 | S3 | H11 | 108.719 | |
H8 | S2 | H9 | 108.452 | H10 | S3 | H11 | 108.452 |