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 | -861.623582 |
Energy at 298.15K | -861.631905 |
HF Energy | -861.500060 |
Nuclear repulsion energy | 199.052120 |
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 | 2791 | 2481 | 32.66 | |||
2 | A1 | 2738 | 2434 | 14.50 | |||
3 | A1 | 2736 | 2432 | 7.38 | |||
4 | A1 | 1198 | 1065 | 131.41 | |||
5 | A1 | 1185 | 1054 | 0.52 | |||
6 | A1 | 1126 | 1001 | 244.13 | |||
7 | A1 | 708 | 630 | 20.82 | |||
8 | A1 | 509 | 453 | 3.91 | |||
9 | A1 | 141 | 126 | 2.94 | |||
10 | A2 | 2790 | 2480 | 0.00 | |||
11 | A2 | 1189 | 1057 | 0.00 | |||
12 | A2 | 902 | 802 | 0.00 | |||
13 | A2 | 589 | 523 | 0.00 | |||
14 | A2 | 73 | 65 | 0.00 | |||
15 | B1 | 2791 | 2481 | 54.21 | |||
16 | B1 | 2771 | 2463 | 15.30 | |||
17 | B1 | 1190 | 1058 | 120.70 | |||
18 | B1 | 737 | 655 | 21.75 | |||
19 | B1 | 441 | 392 | 43.01 | |||
20 | B1 | 83 | 74 | 0.03 | |||
21 | B2 | 2791 | 2481 | 13.18 | |||
22 | B2 | 2737 | 2433 | 18.53 | |||
23 | B2 | 1191 | 1059 | 37.81 | |||
24 | B2 | 1110 | 987 | 375.19 | |||
25 | B2 | 929 | 826 | 427.93 | |||
26 | B2 | 630 | 560 | 8.62 | |||
27 | B2 | 602 | 535 | 31.72 |
A | B | C |
---|---|---|
0.34640 | 0.06934 | 0.06117 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.834 |
Si2 | 0.000 | 1.893 | -0.393 |
Si3 | 0.000 | -1.893 | -0.393 |
H4 | 1.152 | 0.000 | 1.700 |
H5 | -1.152 | 0.000 | 1.700 |
H6 | 0.000 | 3.061 | 0.446 |
H7 | 0.000 | -3.061 | 0.446 |
H8 | 1.160 | 1.964 | -1.241 |
H9 | -1.160 | 1.964 | -1.241 |
H10 | -1.160 | -1.964 | -1.241 |
H11 | 1.160 | -1.964 | -1.241 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.2565 | 2.2565 | 1.4409 | 1.4409 | 3.0860 | 3.0860 | 3.0844 | 3.0844 | 3.0844 | 3.0844 | Si2 | 2.2565 | 3.7866 | 3.0486 | 3.0486 | 1.4386 | 5.0255 | 1.4389 | 1.4389 | 4.1167 | 4.1167 | Si3 | 2.2565 | 3.7866 | 3.0486 | 3.0486 | 5.0255 | 1.4386 | 4.1167 | 4.1167 | 1.4389 | 1.4389 | H4 | 1.4409 | 3.0486 | 3.0486 | 2.3035 | 3.5030 | 3.5030 | 3.5373 | 4.2258 | 4.2258 | 3.5373 | H5 | 1.4409 | 3.0486 | 3.0486 | 2.3035 | 3.5030 | 3.5030 | 4.2258 | 3.5373 | 3.5373 | 4.2258 | H6 | 3.0860 | 1.4386 | 5.0255 | 3.5030 | 3.5030 | 6.1230 | 2.3235 | 2.3235 | 5.4272 | 5.4272 | H7 | 3.0860 | 5.0255 | 1.4386 | 3.5030 | 3.5030 | 6.1230 | 5.4272 | 5.4272 | 2.3235 | 2.3235 | H8 | 3.0844 | 1.4389 | 4.1167 | 3.5373 | 4.2258 | 2.3235 | 5.4272 | 2.3203 | 4.5628 | 3.9288 | H9 | 3.0844 | 1.4389 | 4.1167 | 4.2258 | 3.5373 | 2.3235 | 5.4272 | 2.3203 | 3.9288 | 4.5628 | H10 | 3.0844 | 4.1167 | 1.4389 | 4.2258 | 3.5373 | 5.4272 | 2.3235 | 4.5628 | 3.9288 | 2.3203 | H11 | 3.0844 | 4.1167 | 1.4389 | 3.5373 | 4.2258 | 5.4272 | 2.3235 | 3.9288 | 4.5628 | 2.3203 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.333 | S1 | S2 | H8 | 111.232 | |
S1 | S2 | H9 | 111.232 | S1 | S3 | H7 | 111.333 | |
S1 | S3 | H10 | 111.232 | S1 | S3 | H11 | 111.232 | |
S2 | S1 | S3 | 114.082 | S2 | S1 | H4 | 109.082 | |
S2 | S1 | H5 | 109.082 | S3 | S1 | H4 | 109.082 | |
S3 | S1 | H5 | 109.082 | H4 | S1 | H5 | 106.129 | |
H6 | S2 | H8 | 107.696 | H6 | S2 | H9 | 107.696 | |
H7 | S3 | H10 | 107.696 | H7 | S3 | H11 | 107.696 | |
H8 | S2 | H9 | 107.465 | H10 | S3 | H11 | 107.465 |