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 | -871.913533 |
Energy at 298.15K | -871.905082 |
HF Energy | -871.386463 |
Nuclear repulsion energy | 191.823852 |
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 | 2373 | 2373 | 4.94 | 523.43 | 0.00 | 0.01 |
2 | A1 | 2367 | 2367 | 331.02 | 153.97 | 0.57 | 0.72 |
3 | A1 | 2341 | 2341 | 139.19 | 81.03 | 0.39 | 0.56 |
4 | A1 | 1044 | 1044 | 97.61 | 9.17 | 0.74 | 0.85 |
5 | A1 | 1025 | 1025 | 57.83 | 44.38 | 0.70 | 0.82 |
6 | A1 | 990 | 990 | 262.24 | 17.21 | 0.74 | 0.85 |
7 | A1 | 625 | 625 | 14.55 | 17.51 | 0.71 | 0.83 |
8 | A1 | 412 | 412 | 1.12 | 38.49 | 0.14 | 0.25 |
9 | A1 | 109 | 109 | 2.29 | 2.12 | 0.57 | 0.73 |
10 | A2 | 2361 | 2361 | 0.00 | 19.82 | 0.75 | 0.86 |
11 | A2 | 1031 | 1031 | 0.00 | 49.88 | 0.75 | 0.86 |
12 | A2 | 779 | 779 | 0.00 | 31.55 | 0.75 | 0.86 |
13 | A2 | 465 | 465 | 0.00 | 0.56 | 0.75 | 0.86 |
14 | A2 | 77 | 77 | 0.00 | 0.00 | 0.75 | 0.86 |
15 | B1 | 2368 | 2368 | 508.91 | 80.34 | 0.75 | 0.86 |
16 | B1 | 2343 | 2343 | 59.47 | 175.88 | 0.75 | 0.86 |
17 | B1 | 1034 | 1034 | 136.80 | 2.99 | 0.75 | 0.86 |
18 | B1 | 658 | 658 | 15.05 | 7.74 | 0.75 | 0.86 |
19 | B1 | 353 | 353 | 37.32 | 0.04 | 0.75 | 0.86 |
20 | B1 | 98 | 98 | 0.07 | 0.07 | 0.75 | 0.86 |
21 | B2 | 2366 | 2366 | 285.03 | 72.30 | 0.75 | 0.86 |
22 | B2 | 2362 | 2362 | 39.64 | 8.96 | 0.75 | 0.86 |
23 | B2 | 1033 | 1033 | 44.89 | 0.09 | 0.75 | 0.86 |
24 | B2 | 984 | 984 | 455.04 | 2.99 | 0.75 | 0.86 |
25 | B2 | 812 | 812 | 418.88 | 0.06 | 0.75 | 0.86 |
26 | B2 | 503 | 503 | 24.60 | 4.02 | 0.75 | 0.86 |
27 | B2 | 486 | 486 | 15.73 | 14.28 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.31158 | 0.06596 | 0.05771 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.888 |
Si2 | 0.000 | 1.962 | -0.418 |
Si3 | 0.000 | -1.962 | -0.418 |
H4 | 1.195 | 0.000 | 1.763 |
H5 | -1.195 | 0.000 | 1.763 |
H6 | 0.000 | 3.163 | 0.443 |
H7 | 0.000 | -3.163 | 0.443 |
H8 | 1.198 | 2.001 | -1.283 |
H9 | -1.198 | 2.001 | -1.283 |
H10 | -1.198 | -2.001 | -1.283 |
H11 | 1.198 | -2.001 | -1.283 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3569 | 2.3569 | 1.4812 | 1.4812 | 3.1939 | 3.1939 | 3.1863 | 3.1863 | 3.1863 | 3.1863 | Si2 | 2.3569 | 3.9236 | 3.1677 | 3.1677 | 1.4777 | 5.1964 | 1.4784 | 1.4784 | 4.2292 | 4.2292 | Si3 | 2.3569 | 3.9236 | 3.1677 | 3.1677 | 5.1964 | 1.4777 | 4.2292 | 4.2292 | 1.4784 | 1.4784 | H4 | 1.4812 | 3.1677 | 3.1677 | 2.3904 | 3.6296 | 3.6296 | 3.6443 | 4.3601 | 4.3601 | 3.6443 | H5 | 1.4812 | 3.1677 | 3.1677 | 2.3904 | 3.6296 | 3.6296 | 4.3601 | 3.6443 | 3.6443 | 4.3601 | H6 | 3.1939 | 1.4777 | 5.1964 | 3.6296 | 3.6296 | 6.3255 | 2.4011 | 2.4011 | 5.5747 | 5.5747 | H7 | 3.1939 | 5.1964 | 1.4777 | 3.6296 | 3.6296 | 6.3255 | 5.5747 | 5.5747 | 2.4011 | 2.4011 | H8 | 3.1863 | 1.4784 | 4.2292 | 3.6443 | 4.3601 | 2.4011 | 5.5747 | 2.3969 | 4.6645 | 4.0015 | H9 | 3.1863 | 1.4784 | 4.2292 | 4.3601 | 3.6443 | 2.4011 | 5.5747 | 2.3969 | 4.0015 | 4.6645 | H10 | 3.1863 | 4.2292 | 1.4784 | 4.3601 | 3.6443 | 5.5747 | 2.4011 | 4.6645 | 4.0015 | 2.3969 | H11 | 3.1863 | 4.2292 | 1.4784 | 3.6443 | 4.3601 | 5.5747 | 2.4011 | 4.0015 | 4.6645 | 2.3969 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 110.706 | S1 | S2 | H8 | 110.249 | |
S1 | S2 | H9 | 110.249 | S1 | S3 | H7 | 110.706 | |
S1 | S3 | H10 | 110.249 | S1 | S3 | H11 | 110.249 | |
S2 | S1 | S3 | 112.689 | S2 | S1 | H4 | 109.109 | |
S2 | S1 | H5 | 109.109 | S3 | S1 | H4 | 109.109 | |
S3 | S1 | H5 | 109.109 | H4 | S1 | H5 | 107.587 | |
H6 | S2 | H8 | 108.629 | H6 | S2 | H9 | 108.629 | |
H7 | S3 | H10 | 108.629 | H7 | S3 | H11 | 108.629 | |
H8 | S2 | H9 | 108.316 | H10 | S3 | H11 | 108.316 |