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 | -871.878789 |
Energy at 298.15K | -871.886489 |
HF Energy | -871.483285 |
Nuclear repulsion energy | 192.757663 |
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 | 2278 | 2171 | 129.43 | |||
2 | A1 | 2266 | 2159 | 24.46 | |||
3 | A1 | 2247 | 2141 | 69.96 | |||
4 | A1 | 975 | 929 | 75.30 | |||
5 | A1 | 948 | 903 | 0.81 | |||
6 | A1 | 908 | 865 | 206.47 | |||
7 | A1 | 575 | 548 | 6.13 | |||
8 | A1 | 397 | 378 | 0.54 | |||
9 | A1 | 93 | 88 | 1.41 | |||
10 | A2 | 2273 | 2166 | 0.00 | |||
11 | A2 | 967 | 922 | 0.00 | |||
12 | A2 | 717 | 683 | 0.00 | |||
13 | A2 | 418 | 399 | 0.00 | |||
14 | A2 | 85 | 81 | 0.00 | |||
15 | B1 | 2279 | 2171 | 245.12 | |||
16 | B1 | 2257 | 2151 | 20.87 | |||
17 | B1 | 971 | 926 | 81.48 | |||
18 | B1 | 604 | 575 | 9.97 | |||
19 | B1 | 316 | 301 | 21.15 | |||
20 | B1 | 103 | 99 | 0.08 | |||
21 | B2 | 2277 | 2169 | 92.19 | |||
22 | B2 | 2262 | 2155 | 87.70 | |||
23 | B2 | 967 | 922 | 40.85 | |||
24 | B2 | 894 | 852 | 337.62 | |||
25 | B2 | 722 | 688 | 279.25 | |||
26 | B2 | 472 | 450 | 7.78 | |||
27 | B2 | 435 | 415 | 21.54 |
A | B | C |
---|---|---|
0.30085 | 0.06708 | 0.05816 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.916 |
Si2 | 0.000 | 1.926 | -0.429 |
Si3 | 0.000 | -1.926 | -0.429 |
H4 | 1.203 | 0.000 | 1.786 |
H5 | -1.203 | 0.000 | 1.786 |
H6 | 0.000 | 3.156 | 0.395 |
H7 | 0.000 | -3.156 | 0.395 |
H8 | 1.204 | 1.928 | -1.293 |
H9 | -1.204 | 1.928 | -1.293 |
H10 | -1.204 | -1.928 | -1.293 |
H11 | 1.204 | -1.928 | -1.293 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3491 | 2.3491 | 1.4845 | 1.4845 | 3.1991 | 3.1991 | 3.1699 | 3.1699 | 3.1699 | 3.1699 | Si2 | 2.3491 | 3.8514 | 3.1723 | 3.1723 | 1.4811 | 5.1484 | 1.4817 | 1.4817 | 4.1287 | 4.1287 | Si3 | 2.3491 | 3.8514 | 3.1723 | 3.1723 | 5.1484 | 1.4811 | 4.1287 | 4.1287 | 1.4817 | 1.4817 | H4 | 1.4845 | 3.1723 | 3.1723 | 2.4056 | 3.6531 | 3.6531 | 3.6335 | 4.3581 | 4.3581 | 3.6335 | H5 | 1.4845 | 3.1723 | 3.1723 | 2.4056 | 3.6531 | 3.6531 | 4.3581 | 3.6335 | 3.6335 | 4.3581 | H6 | 3.1991 | 1.4811 | 5.1484 | 3.6531 | 3.6531 | 6.3126 | 2.4101 | 2.4101 | 5.4909 | 5.4909 | H7 | 3.1991 | 5.1484 | 1.4811 | 3.6531 | 3.6531 | 6.3126 | 5.4909 | 5.4909 | 2.4101 | 2.4101 | H8 | 3.1699 | 1.4817 | 4.1287 | 3.6335 | 4.3581 | 2.4101 | 5.4909 | 2.4070 | 4.5456 | 3.8560 | H9 | 3.1699 | 1.4817 | 4.1287 | 4.3581 | 3.6335 | 2.4101 | 5.4909 | 2.4070 | 3.8560 | 4.5456 | H10 | 3.1699 | 4.1287 | 1.4817 | 4.3581 | 3.6335 | 5.4909 | 2.4101 | 4.5456 | 3.8560 | 2.4070 | H11 | 3.1699 | 4.1287 | 1.4817 | 3.6335 | 4.3581 | 5.4909 | 2.4101 | 3.8560 | 4.5456 | 2.4070 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.247 | S1 | S2 | H8 | 109.594 | |
S1 | S2 | H9 | 109.594 | S1 | S3 | H7 | 111.247 | |
S1 | S3 | H10 | 109.594 | S1 | S3 | H11 | 109.594 | |
S2 | S1 | S3 | 110.118 | S2 | S1 | H4 | 109.614 | |
S2 | S1 | H5 | 109.614 | S3 | S1 | H4 | 109.614 | |
S3 | S1 | H5 | 109.614 | H4 | S1 | H5 | 108.239 | |
H6 | S2 | H8 | 108.864 | H6 | S2 | H9 | 108.864 | |
H7 | S3 | H10 | 108.864 | H7 | S3 | H11 | 108.864 | |
H8 | S2 | H9 | 108.630 | H10 | S3 | H11 | 108.630 |