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 | -871.781961 |
Energy at 298.15K | -871.789772 |
HF Energy | -871.400605 |
Nuclear repulsion energy | 193.180678 |
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 | 2329 | 2170 | 172.34 | |||
2 | A1 | 2317 | 2158 | 27.48 | |||
3 | A1 | 2293 | 2137 | 100.09 | |||
4 | A1 | 995 | 927 | 84.88 | |||
5 | A1 | 970 | 904 | 18.68 | |||
6 | A1 | 938 | 873 | 221.61 | |||
7 | A1 | 591 | 551 | 10.23 | |||
8 | A1 | 404 | 377 | 0.97 | |||
9 | A1 | 102 | 95 | 2.11 | |||
10 | A2 | 2324 | 2165 | 0.00 | |||
11 | A2 | 985 | 917 | 0.00 | |||
12 | A2 | 733 | 683 | 0.00 | |||
13 | A2 | 430 | 400 | 0.00 | |||
14 | A2 | 84 | 78 | 0.00 | |||
15 | B1 | 2329 | 2170 | 307.42 | |||
16 | B1 | 2305 | 2147 | 43.50 | |||
17 | B1 | 989 | 921 | 99.46 | |||
18 | B1 | 624 | 582 | 12.15 | |||
19 | B1 | 323 | 301 | 31.63 | |||
20 | B1 | 103 | 96 | 0.07 | |||
21 | B2 | 2328 | 2168 | 102.86 | |||
22 | B2 | 2311 | 2153 | 118.53 | |||
23 | B2 | 985 | 918 | 40.03 | |||
24 | B2 | 928 | 865 | 374.97 | |||
25 | B2 | 760 | 708 | 351.11 | |||
26 | B2 | 487 | 454 | 5.58 | |||
27 | B2 | 454 | 423 | 29.53 |
A | B | C |
---|---|---|
0.31491 | 0.06611 | 0.05789 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.886 |
Si2 | 0.000 | 1.941 | -0.417 |
Si3 | 0.000 | -1.941 | -0.417 |
H4 | 1.195 | 0.000 | 1.757 |
H5 | -1.195 | 0.000 | 1.757 |
H6 | 0.000 | 3.147 | 0.433 |
H7 | 0.000 | -3.147 | 0.433 |
H8 | 1.198 | 1.968 | -1.279 |
H9 | -1.198 | 1.968 | -1.279 |
H10 | -1.198 | -1.968 | -1.279 |
H11 | 1.198 | -1.968 | -1.279 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3376 | 2.3376 | 1.4790 | 1.4790 | 3.1790 | 3.1790 | 3.1612 | 3.1612 | 3.1612 | 3.1612 | Si2 | 2.3376 | 3.8817 | 3.1497 | 3.1497 | 1.4752 | 5.1580 | 1.4759 | 1.4759 | 4.1781 | 4.1781 | Si3 | 2.3376 | 3.8817 | 3.1497 | 3.1497 | 5.1580 | 1.4752 | 4.1781 | 4.1781 | 1.4759 | 1.4759 | H4 | 1.4790 | 3.1497 | 3.1497 | 2.3909 | 3.6170 | 3.6170 | 3.6175 | 4.3376 | 4.3376 | 3.6175 | H5 | 1.4790 | 3.1497 | 3.1497 | 2.3909 | 3.6170 | 3.6170 | 4.3376 | 3.6175 | 3.6175 | 4.3376 | H6 | 3.1790 | 1.4752 | 5.1580 | 3.6170 | 3.6170 | 6.2932 | 2.3987 | 2.3987 | 5.5249 | 5.5249 | H7 | 3.1790 | 5.1580 | 1.4752 | 3.6170 | 3.6170 | 6.2932 | 5.5249 | 5.5249 | 2.3987 | 2.3987 | H8 | 3.1612 | 1.4759 | 4.1781 | 3.6175 | 4.3376 | 2.3987 | 5.5249 | 2.3957 | 4.6078 | 3.9360 | H9 | 3.1612 | 1.4759 | 4.1781 | 4.3376 | 3.6175 | 2.3987 | 5.5249 | 2.3957 | 3.9360 | 4.6078 | H10 | 3.1612 | 4.1781 | 1.4759 | 4.3376 | 3.6175 | 5.5249 | 2.3987 | 4.6078 | 3.9360 | 2.3957 | H11 | 3.1612 | 4.1781 | 1.4759 | 3.6175 | 4.3376 | 5.5249 | 2.3987 | 3.9360 | 4.6078 | 2.3957 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 110.949 | S1 | S2 | H8 | 109.921 | |
S1 | S2 | H9 | 109.921 | S1 | S3 | H7 | 110.949 | |
S1 | S3 | H10 | 109.921 | S1 | S3 | H11 | 109.921 | |
S2 | S1 | S3 | 112.256 | S2 | S1 | H4 | 109.157 | |
S2 | S1 | H5 | 109.157 | S3 | S1 | H4 | 109.157 | |
S3 | S1 | H5 | 109.157 | H4 | S1 | H5 | 107.859 | |
H6 | S2 | H8 | 108.746 | H6 | S2 | H9 | 108.746 | |
H7 | S3 | H10 | 108.746 | H7 | S3 | H11 | 108.746 | |
H8 | S2 | H9 | 108.506 | H10 | S3 | H11 | 108.506 |