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 | -871.438061 |
Energy at 298.15K | -871.445659 |
HF Energy | -871.257680 |
Nuclear repulsion energy | 188.919491 |
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 | 2191 | 2082 | 209.42 | |||
2 | A1 | 2171 | 2063 | 15.72 | |||
3 | A1 | 2154 | 2047 | 119.79 | |||
4 | A1 | 952 | 905 | 94.92 | |||
5 | A1 | 922 | 876 | 1.10 | |||
6 | A1 | 888 | 843 | 208.01 | |||
7 | A1 | 574 | 545 | 10.71 | |||
8 | A1 | 373 | 355 | 0.49 | |||
9 | A1 | 103 | 98 | 1.68 | |||
10 | A2 | 2185 | 2076 | 0.00 | |||
11 | A2 | 941 | 894 | 0.00 | |||
12 | A2 | 721 | 685 | 0.00 | |||
13 | A2 | 432 | 410 | 0.00 | |||
14 | A2 | 77 | 73 | 0.00 | |||
15 | B1 | 2191 | 2082 | 380.64 | |||
16 | B1 | 2171 | 2063 | 24.34 | |||
17 | B1 | 945 | 898 | 95.37 | |||
18 | B1 | 604 | 574 | 10.97 | |||
19 | B1 | 317 | 301 | 26.35 | |||
20 | B1 | 92 | 87 | 0.05 | |||
21 | B2 | 2189 | 2080 | 105.96 | |||
22 | B2 | 2165 | 2057 | 143.98 | |||
23 | B2 | 944 | 897 | 39.06 | |||
24 | B2 | 875 | 832 | 341.46 | |||
25 | B2 | 735 | 698 | 349.49 | |||
26 | B2 | 463 | 440 | 18.39 | |||
27 | B2 | 442 | 420 | 12.01 |
A | B | C |
---|---|---|
0.30345 | 0.06300 | 0.05527 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.901 |
Si2 | 0.000 | 1.988 | -0.424 |
Si3 | 0.000 | -1.988 | -0.424 |
H4 | 1.223 | 0.000 | 1.790 |
H5 | -1.223 | 0.000 | 1.790 |
H6 | 0.000 | 3.215 | 0.453 |
H7 | 0.000 | -3.215 | 0.453 |
H8 | 1.224 | 2.021 | -1.306 |
H9 | -1.224 | 2.021 | -1.306 |
H10 | -1.224 | -2.021 | -1.306 |
H11 | 1.224 | -2.021 | -1.306 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3894 | 2.3894 | 1.5116 | 1.5116 | 3.2456 | 3.2456 | 3.2325 | 3.2325 | 3.2325 | 3.2325 | Si2 | 2.3894 | 3.9768 | 3.2170 | 3.2170 | 1.5078 | 5.2764 | 1.5086 | 1.5086 | 4.2835 | 4.2835 | Si3 | 2.3894 | 3.9768 | 3.2170 | 3.2170 | 5.2764 | 1.5078 | 4.2835 | 4.2835 | 1.5086 | 1.5086 | H4 | 1.5116 | 3.2170 | 3.2170 | 2.4454 | 3.6898 | 3.6898 | 3.6964 | 4.4327 | 4.4327 | 3.6964 | H5 | 1.5116 | 3.2170 | 3.2170 | 2.4454 | 3.6898 | 3.6898 | 4.4327 | 3.6964 | 3.6964 | 4.4327 | H6 | 3.2456 | 1.5078 | 5.2764 | 3.6898 | 3.6898 | 6.4292 | 2.4528 | 2.4528 | 5.6569 | 5.6569 | H7 | 3.2456 | 5.2764 | 1.5078 | 3.6898 | 3.6898 | 6.4292 | 5.6569 | 5.6569 | 2.4528 | 2.4528 | H8 | 3.2325 | 1.5086 | 4.2835 | 3.6964 | 4.4327 | 2.4528 | 5.6569 | 2.4478 | 4.7250 | 4.0415 | H9 | 3.2325 | 1.5086 | 4.2835 | 4.4327 | 3.6964 | 2.4528 | 5.6569 | 2.4478 | 4.0415 | 4.7250 | H10 | 3.2325 | 4.2835 | 1.5086 | 4.4327 | 3.6964 | 5.6569 | 2.4528 | 4.7250 | 4.0415 | 2.4478 | H11 | 3.2325 | 4.2835 | 1.5086 | 3.6964 | 4.4327 | 5.6569 | 2.4528 | 4.0415 | 4.7250 | 2.4478 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 110.738 | S1 | S2 | H8 | 109.989 | |
S1 | S2 | H9 | 109.989 | S1 | S3 | H7 | 110.738 | |
S1 | S3 | H10 | 109.989 | S1 | S3 | H11 | 109.989 | |
S2 | S1 | S3 | 112.647 | S2 | S1 | H4 | 109.029 | |
S2 | S1 | H5 | 109.029 | S3 | S1 | H4 | 109.029 | |
S3 | S1 | H5 | 109.029 | H4 | S1 | H5 | 107.972 | |
H6 | S2 | H8 | 108.816 | H6 | S2 | H9 | 108.816 | |
H7 | S3 | H10 | 108.816 | H7 | S3 | H11 | 108.816 | |
H8 | S2 | H9 | 108.444 | H10 | S3 | H11 | 108.444 |