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 | -871.958985 |
Energy at 298.15K | -871.966636 |
HF Energy | -871.483289 |
Nuclear repulsion energy | 192.456156 |
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 | 2244 | 2184 | ||||
2 | A1 | 2231 | 2172 | ||||
3 | A1 | 2213 | 2154 | ||||
4 | A1 | 959 | 933 | ||||
5 | A1 | 934 | 908 | ||||
6 | A1 | 894 | 870 | ||||
7 | A1 | 567 | 552 | ||||
8 | A1 | 393 | 382 | ||||
9 | A1 | 93 | 90 | ||||
10 | A2 | 2239 | 2179 | ||||
11 | A2 | 951 | 926 | ||||
12 | A2 | 708 | 689 | ||||
13 | A2 | 417 | 406 | ||||
14 | A2 | 85 | 83 | ||||
15 | B1 | 2244 | 2184 | ||||
16 | B1 | 2223 | 2163 | ||||
17 | B1 | 955 | 929 | ||||
18 | B1 | 597 | 581 | ||||
19 | B1 | 314 | 306 | ||||
20 | B1 | 105 | 102 | ||||
21 | B2 | 2243 | 2183 | ||||
22 | B2 | 2228 | 2168 | ||||
23 | B2 | 952 | 926 | ||||
24 | B2 | 882 | 859 | ||||
25 | B2 | 716 | 697 | ||||
26 | B2 | 468 | 456 | ||||
27 | B2 | 432 | 420 |
A | B | C |
---|---|---|
0.30076 | 0.06683 | 0.05799 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.915 |
Si2 | 0.000 | 1.929 | -0.429 |
Si3 | 0.000 | -1.929 | -0.429 |
H4 | 1.205 | 0.000 | 1.790 |
H5 | -1.205 | 0.000 | 1.790 |
H6 | 0.000 | 3.163 | 0.398 |
H7 | 0.000 | -3.163 | 0.398 |
H8 | 1.206 | 1.935 | -1.296 |
H9 | -1.206 | 1.935 | -1.296 |
H10 | -1.206 | -1.935 | -1.296 |
H11 | 1.206 | -1.935 | -1.296 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3510 | 2.3510 | 1.4886 | 1.4886 | 3.2047 | 3.2047 | 3.1764 | 3.1764 | 3.1764 | 3.1764 | Si2 | 2.3510 | 3.8580 | 3.1771 | 3.1771 | 1.4852 | 5.1585 | 1.4859 | 1.4859 | 4.1396 | 4.1396 | Si3 | 2.3510 | 3.8580 | 3.1771 | 3.1771 | 5.1585 | 1.4852 | 4.1396 | 4.1396 | 1.4859 | 1.4859 | H4 | 1.4886 | 3.1771 | 3.1771 | 2.4092 | 3.6593 | 3.6593 | 3.6425 | 4.3680 | 4.3680 | 3.6425 | H5 | 1.4886 | 3.1771 | 3.1771 | 2.4092 | 3.6593 | 3.6593 | 4.3680 | 3.6425 | 3.6425 | 4.3680 | H6 | 3.2047 | 1.4852 | 5.1585 | 3.6593 | 3.6593 | 6.3255 | 2.4155 | 2.4155 | 5.5055 | 5.5055 | H7 | 3.2047 | 5.1585 | 1.4852 | 3.6593 | 3.6593 | 6.3255 | 5.5055 | 5.5055 | 2.4155 | 2.4155 | H8 | 3.1764 | 1.4859 | 4.1396 | 3.6425 | 4.3680 | 2.4155 | 5.5055 | 2.4123 | 4.5598 | 3.8695 | H9 | 3.1764 | 1.4859 | 4.1396 | 4.3680 | 3.6425 | 2.4155 | 5.5055 | 2.4123 | 3.8695 | 4.5598 | H10 | 3.1764 | 4.1396 | 1.4859 | 4.3680 | 3.6425 | 5.5055 | 2.4155 | 4.5598 | 3.8695 | 2.4123 | H11 | 3.1764 | 4.1396 | 1.4859 | 3.6425 | 4.3680 | 5.5055 | 2.4155 | 3.8695 | 4.5598 | 2.4123 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.305 | S1 | S2 | H8 | 109.693 | |
S1 | S2 | H9 | 109.693 | S1 | S3 | H7 | 111.305 | |
S1 | S3 | H10 | 109.693 | S1 | S3 | H11 | 109.693 | |
S2 | S1 | S3 | 110.272 | S2 | S1 | H4 | 109.623 | |
S2 | S1 | H5 | 109.623 | S3 | S1 | H4 | 109.623 | |
S3 | S1 | H5 | 109.623 | H4 | S1 | H5 | 108.041 | |
H6 | S2 | H8 | 108.780 | H6 | S2 | H9 | 108.780 | |
H7 | S3 | H10 | 108.780 | H7 | S3 | H11 | 108.780 | |
H8 | S2 | H9 | 108.534 | H10 | S3 | H11 | 108.534 |