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 | -871.897613 |
Energy at 298.15K | -871.905356 |
HF Energy | -871.415001 |
Nuclear repulsion energy | 193.074147 |
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 | 2284 | 2150 | 119.68 | |||
2 | A1 | 2276 | 2143 | 12.14 | |||
3 | A1 | 2255 | 2123 | 63.80 | |||
4 | A1 | 982 | 924 | 67.13 | |||
5 | A1 | 958 | 902 | 2.53 | |||
6 | A1 | 921 | 868 | 185.48 | |||
7 | A1 | 583 | 549 | 5.63 | |||
8 | A1 | 401 | 377 | 0.52 | |||
9 | A1 | 98 | 92 | 1.32 | |||
10 | A2 | 2281 | 2148 | 0.00 | |||
11 | A2 | 974 | 917 | 0.00 | |||
12 | A2 | 726 | 684 | 0.00 | |||
13 | A2 | 428 | 403 | 0.00 | |||
14 | A2 | 82 | 78 | 0.00 | |||
15 | B1 | 2285 | 2152 | 197.17 | |||
16 | B1 | 2263 | 2131 | 25.43 | |||
17 | B1 | 978 | 921 | 73.09 | |||
18 | B1 | 614 | 578 | 8.66 | |||
19 | B1 | 320 | 301 | 17.91 | |||
20 | B1 | 101 | 95 | 0.03 | |||
21 | B2 | 2282 | 2149 | 59.69 | |||
22 | B2 | 2272 | 2139 | 94.00 | |||
23 | B2 | 974 | 918 | 34.66 | |||
24 | B2 | 909 | 856 | 310.53 | |||
25 | B2 | 744 | 701 | 273.17 | |||
26 | B2 | 479 | 451 | 5.10 | |||
27 | B2 | 447 | 421 | 18.53 |
A | B | C |
---|---|---|
0.30653 | 0.06683 | 0.05816 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.904 |
Si2 | 0.000 | 1.929 | -0.424 |
Si3 | 0.000 | -1.929 | -0.424 |
H4 | 1.198 | 0.000 | 1.775 |
H5 | -1.198 | 0.000 | 1.775 |
H6 | 0.000 | 3.150 | 0.410 |
H7 | 0.000 | -3.150 | 0.410 |
H8 | 1.200 | 1.946 | -1.288 |
H9 | -1.200 | 1.946 | -1.288 |
H10 | -1.200 | -1.946 | -1.288 |
H11 | 1.200 | -1.946 | -1.288 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3421 | 2.3421 | 1.4815 | 1.4815 | 3.1885 | 3.1885 | 3.1676 | 3.1676 | 3.1676 | 3.1676 | Si2 | 2.3421 | 3.8585 | 3.1614 | 3.1614 | 1.4787 | 5.1474 | 1.4788 | 1.4788 | 4.1481 | 4.1481 | Si3 | 2.3421 | 3.8585 | 3.1614 | 3.1614 | 5.1474 | 1.4787 | 4.1481 | 4.1481 | 1.4788 | 1.4788 | H4 | 1.4815 | 3.1614 | 3.1614 | 2.3964 | 3.6361 | 3.6361 | 3.6296 | 4.3502 | 4.3502 | 3.6296 | H5 | 1.4815 | 3.1614 | 3.1614 | 2.3964 | 3.6361 | 3.6361 | 4.3502 | 3.6296 | 3.6296 | 4.3502 | H6 | 3.1885 | 1.4787 | 5.1474 | 3.6361 | 3.6361 | 6.3001 | 2.4028 | 2.4028 | 5.5044 | 5.5044 | H7 | 3.1885 | 5.1474 | 1.4787 | 3.6361 | 3.6361 | 6.3001 | 5.5044 | 5.5044 | 2.4028 | 2.4028 | H8 | 3.1676 | 1.4788 | 4.1481 | 3.6296 | 4.3502 | 2.4028 | 5.5044 | 2.3997 | 4.5729 | 3.8927 | H9 | 3.1676 | 1.4788 | 4.1481 | 4.3502 | 3.6296 | 2.4028 | 5.5044 | 2.3997 | 3.8927 | 4.5729 | H10 | 3.1676 | 4.1481 | 1.4788 | 4.3502 | 3.6296 | 5.5044 | 2.4028 | 4.5729 | 3.8927 | 2.3997 | H11 | 3.1676 | 4.1481 | 1.4788 | 3.6296 | 4.3502 | 5.5044 | 2.4028 | 3.8927 | 4.5729 | 2.3997 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.109 | S1 | S2 | H8 | 109.932 | |
S1 | S2 | H9 | 109.932 | S1 | S3 | H7 | 111.109 | |
S1 | S3 | H10 | 109.932 | S1 | S3 | H11 | 109.932 | |
S2 | S1 | S3 | 110.918 | S2 | S1 | H4 | 109.479 | |
S2 | S1 | H5 | 109.479 | S3 | S1 | H4 | 109.479 | |
S3 | S1 | H5 | 109.479 | H4 | S1 | H5 | 107.952 | |
H6 | S2 | H8 | 108.676 | H6 | S2 | H9 | 108.676 | |
H7 | S3 | H10 | 108.676 | H7 | S3 | H11 | 108.676 | |
H8 | S2 | H9 | 108.458 | H10 | S3 | H11 | 108.458 |