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 | -871.672258 |
Energy at 298.15K | -871.679970 |
HF Energy | -871.385879 |
Nuclear repulsion energy | 192.417112 |
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 | 2288 | 2148 | 172.30 | |||
2 | A1 | 2273 | 2134 | 21.76 | |||
3 | A1 | 2253 | 2115 | 94.61 | |||
4 | A1 | 973 | 913 | 75.07 | |||
5 | A1 | 950 | 891 | 11.65 | |||
6 | A1 | 916 | 860 | 195.05 | |||
7 | A1 | 587 | 551 | 8.12 | |||
8 | A1 | 405 | 380 | 0.81 | |||
9 | A1 | 101 | 95 | 1.59 | |||
10 | A2 | 2284 | 2144 | 0.00 | |||
11 | A2 | 962 | 903 | 0.00 | |||
12 | A2 | 731 | 686 | 0.00 | |||
13 | A2 | 431 | 405 | 0.00 | |||
14 | A2 | 77 | 72 | 0.00 | |||
15 | B1 | 2288 | 2148 | 302.81 | |||
16 | B1 | 2265 | 2126 | 37.66 | |||
17 | B1 | 966 | 907 | 85.80 | |||
18 | B1 | 619 | 581 | 10.17 | |||
19 | B1 | 321 | 302 | 22.74 | |||
20 | B1 | 98 | 92 | 0.06 | |||
21 | B2 | 2287 | 2146 | 92.89 | |||
22 | B2 | 2268 | 2129 | 120.24 | |||
23 | B2 | 964 | 905 | 35.43 | |||
24 | B2 | 907 | 852 | 322.44 | |||
25 | B2 | 753 | 707 | 322.71 | |||
26 | B2 | 487 | 457 | 4.12 | |||
27 | B2 | 452 | 425 | 23.94 |
A | B | C |
---|---|---|
0.31140 | 0.06589 | 0.05767 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.889 |
Si2 | 0.000 | 1.943 | -0.418 |
Si3 | 0.000 | -1.943 | -0.418 |
H4 | 1.206 | 0.000 | 1.772 |
H5 | -1.206 | 0.000 | 1.772 |
H6 | 0.000 | 3.162 | 0.439 |
H7 | 0.000 | -3.162 | 0.439 |
H8 | 1.209 | 1.974 | -1.290 |
H9 | -1.209 | 1.974 | -1.290 |
H10 | -1.209 | -1.974 | -1.290 |
H11 | 1.209 | -1.974 | -1.290 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3415 | 2.3415 | 1.4942 | 1.4942 | 3.1938 | 3.1938 | 3.1790 | 3.1790 | 3.1790 | 3.1790 | Si2 | 2.3415 | 3.8853 | 3.1659 | 3.1659 | 1.4904 | 5.1761 | 1.4910 | 1.4910 | 4.1905 | 4.1905 | Si3 | 2.3415 | 3.8853 | 3.1659 | 3.1659 | 5.1761 | 1.4904 | 4.1905 | 4.1905 | 1.4910 | 1.4910 | H4 | 1.4942 | 3.1659 | 3.1659 | 2.4111 | 3.6369 | 3.6369 | 3.6430 | 4.3705 | 4.3705 | 3.6430 | H5 | 1.4942 | 3.1659 | 3.1659 | 2.4111 | 3.6369 | 3.6369 | 4.3705 | 3.6430 | 3.6430 | 4.3705 | H6 | 3.1938 | 1.4904 | 5.1761 | 3.6369 | 3.6369 | 6.3238 | 2.4216 | 2.4216 | 5.5522 | 5.5522 | H7 | 3.1938 | 5.1761 | 1.4904 | 3.6369 | 3.6369 | 6.3238 | 5.5522 | 5.5522 | 2.4216 | 2.4216 | H8 | 3.1790 | 1.4910 | 4.1905 | 3.6430 | 4.3705 | 2.4216 | 5.5522 | 2.4178 | 4.6290 | 3.9474 | H9 | 3.1790 | 1.4910 | 4.1905 | 4.3705 | 3.6430 | 2.4216 | 5.5522 | 2.4178 | 3.9474 | 4.6290 | H10 | 3.1790 | 4.1905 | 1.4910 | 4.3705 | 3.6430 | 5.5522 | 2.4216 | 4.6290 | 3.9474 | 2.4178 | H11 | 3.1790 | 4.1905 | 1.4910 | 3.6430 | 4.3705 | 5.5522 | 2.4216 | 3.9474 | 4.6290 | 2.4178 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 110.956 | S1 | S2 | H8 | 110.110 | |
S1 | S2 | H9 | 110.110 | S1 | S3 | H7 | 110.956 | |
S1 | S3 | H10 | 110.110 | S1 | S3 | H11 | 110.110 | |
S2 | S1 | S3 | 112.132 | S2 | S1 | H4 | 109.257 | |
S2 | S1 | H5 | 109.257 | S3 | S1 | H4 | 109.257 | |
S3 | S1 | H5 | 109.257 | H4 | S1 | H5 | 107.573 | |
H6 | S2 | H8 | 108.628 | H6 | S2 | H9 | 108.628 | |
H7 | S3 | H10 | 108.628 | H7 | S3 | H11 | 108.628 | |
H8 | S2 | H9 | 108.345 | H10 | S3 | H11 | 108.345 |