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 | -871.726141 |
Energy at 298.15K | -871.733785 |
HF Energy | -871.385457 |
Nuclear repulsion energy | 192.452309 |
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 | 2250 | 2250 | ||||
2 | A1 | 2235 | 2235 | ||||
3 | A1 | 2211 | 2211 | ||||
4 | A1 | 955 | 955 | ||||
5 | A1 | 932 | 932 | ||||
6 | A1 | 901 | 901 | ||||
7 | A1 | 578 | 578 | ||||
8 | A1 | 402 | 402 | ||||
9 | A1 | 100 | 100 | ||||
10 | A2 | 2245 | 2245 | ||||
11 | A2 | 944 | 944 | ||||
12 | A2 | 721 | 721 | ||||
13 | A2 | 426 | 426 | ||||
14 | A2 | 77 | 77 | ||||
15 | B1 | 2250 | 2250 | ||||
16 | B1 | 2223 | 2223 | ||||
17 | B1 | 948 | 948 | ||||
18 | B1 | 610 | 610 | ||||
19 | B1 | 316 | 316 | ||||
20 | B1 | 97 | 97 | ||||
21 | B2 | 2248 | 2248 | ||||
22 | B2 | 2230 | 2230 | ||||
23 | B2 | 946 | 946 | ||||
24 | B2 | 893 | 893 | ||||
25 | B2 | 743 | 743 | ||||
26 | B2 | 485 | 485 | ||||
27 | B2 | 446 | 446 |
A | B | C |
---|---|---|
0.31197 | 0.06598 | 0.05777 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.887 |
Si2 | 0.000 | 1.941 | -0.417 |
Si3 | 0.000 | -1.941 | -0.417 |
H4 | 1.209 | 0.000 | 1.773 |
H5 | -1.209 | 0.000 | 1.773 |
H6 | 0.000 | 3.165 | 0.441 |
H7 | 0.000 | -3.165 | 0.441 |
H8 | 1.212 | 1.972 | -1.292 |
H9 | -1.212 | 1.972 | -1.292 |
H10 | -1.212 | -1.972 | -1.292 |
H11 | 1.212 | -1.972 | -1.292 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3380 | 2.3380 | 1.4990 | 1.4990 | 3.1959 | 3.1959 | 3.1791 | 3.1791 | 3.1791 | 3.1791 | Si2 | 2.3380 | 3.8817 | 3.1659 | 3.1659 | 1.4946 | 5.1772 | 1.4952 | 1.4952 | 4.1890 | 4.1890 | Si3 | 2.3380 | 3.8817 | 3.1659 | 3.1659 | 5.1772 | 1.4946 | 4.1890 | 4.1890 | 1.4952 | 1.4952 | H4 | 1.4990 | 3.1659 | 3.1659 | 2.4185 | 3.6401 | 3.6401 | 3.6449 | 4.3755 | 4.3755 | 3.6449 | H5 | 1.4990 | 3.1659 | 3.1659 | 2.4185 | 3.6401 | 3.6401 | 4.3755 | 3.6449 | 3.6449 | 4.3755 | H6 | 3.1959 | 1.4946 | 5.1772 | 3.6401 | 3.6401 | 6.3294 | 2.4279 | 2.4279 | 5.5554 | 5.5554 | H7 | 3.1959 | 5.1772 | 1.4946 | 3.6401 | 3.6401 | 6.3294 | 5.5554 | 5.5554 | 2.4279 | 2.4279 | H8 | 3.1791 | 1.4952 | 4.1890 | 3.6449 | 4.3755 | 2.4279 | 5.5554 | 2.4230 | 4.6295 | 3.9447 | H9 | 3.1791 | 1.4952 | 4.1890 | 4.3755 | 3.6449 | 2.4279 | 5.5554 | 2.4230 | 3.9447 | 4.6295 | H10 | 3.1791 | 4.1890 | 1.4952 | 4.3755 | 3.6449 | 5.5554 | 2.4279 | 4.6295 | 3.9447 | 2.4230 | H11 | 3.1791 | 4.1890 | 1.4952 | 3.6449 | 4.3755 | 5.5554 | 2.4279 | 3.9447 | 4.6295 | 2.4230 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.082 | S1 | S2 | H8 | 110.121 | |
S1 | S2 | H9 | 110.121 | S1 | S3 | H7 | 111.082 | |
S1 | S3 | H10 | 110.121 | S1 | S3 | H11 | 110.121 | |
S2 | S1 | S3 | 112.229 | S2 | S1 | H4 | 109.239 | |
S2 | S1 | H5 | 109.239 | S3 | S1 | H4 | 109.239 | |
S3 | S1 | H5 | 109.239 | H4 | S1 | H5 | 107.542 | |
H6 | S2 | H8 | 108.599 | H6 | S2 | H9 | 108.599 | |
H7 | S3 | H10 | 108.599 | H7 | S3 | H11 | 108.599 | |
H8 | S2 | H9 | 108.249 | H10 | S3 | H11 | 108.249 |