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 | -871.836540 |
Energy at 298.15K | |
HF Energy | -871.453875 |
Nuclear repulsion energy | 191.678103 |
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 | 2259 | 2259 | 127.20 | |||
2 | A1 | 2249 | 2249 | 17.04 | |||
3 | A1 | 2231 | 2231 | 72.97 | |||
4 | A1 | 974 | 974 | 81.88 | |||
5 | A1 | 951 | 951 | 6.33 | |||
6 | A1 | 916 | 916 | 205.47 | |||
7 | A1 | 577 | 577 | 7.67 | |||
8 | A1 | 391 | 391 | 0.62 | |||
9 | A1 | 99 | 99 | 1.62 | |||
10 | A2 | 2256 | 2256 | 0.00 | |||
11 | A2 | 965 | 965 | 0.00 | |||
12 | A2 | 721 | 721 | 0.00 | |||
13 | A2 | 428 | 428 | 0.00 | |||
14 | A2 | 87 | 87 | 0.00 | |||
15 | B1 | 2260 | 2260 | 224.85 | |||
16 | B1 | 2241 | 2241 | 22.11 | |||
17 | B1 | 969 | 969 | 86.49 | |||
18 | B1 | 608 | 608 | 10.28 | |||
19 | B1 | 320 | 320 | 23.40 | |||
20 | B1 | 102 | 102 | 0.04 | |||
21 | B2 | 2258 | 2258 | 73.95 | |||
22 | B2 | 2244 | 2244 | 97.33 | |||
23 | B2 | 966 | 966 | 39.03 | |||
24 | B2 | 904 | 904 | 350.45 | |||
25 | B2 | 738 | 738 | 297.07 | |||
26 | B2 | 471 | 471 | 8.59 | |||
27 | B2 | 445 | 445 | 20.20 |
A | B | C |
---|---|---|
0.30426 | 0.06560 | 0.05718 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.906 |
Si2 | 0.000 | 1.948 | -0.426 |
Si3 | 0.000 | -1.948 | -0.426 |
H4 | 1.204 | 0.000 | 1.783 |
H5 | -1.204 | 0.000 | 1.783 |
H6 | 0.000 | 3.171 | 0.419 |
H7 | 0.000 | -3.171 | 0.419 |
H8 | 1.206 | 1.968 | -1.294 |
H9 | -1.206 | 1.968 | -1.294 |
H10 | -1.206 | -1.968 | -1.294 |
H11 | 1.206 | -1.968 | -1.294 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3598 | 2.3598 | 1.4893 | 1.4893 | 3.2084 | 3.2084 | 3.1887 | 3.1887 | 3.1887 | 3.1887 | Si2 | 2.3598 | 3.8960 | 3.1815 | 3.1815 | 1.4862 | 5.1883 | 1.4866 | 1.4866 | 4.1882 | 4.1882 | Si3 | 2.3598 | 3.8960 | 3.1815 | 3.1815 | 5.1883 | 1.4862 | 4.1882 | 4.1882 | 1.4866 | 1.4866 | H4 | 1.4893 | 3.1815 | 3.1815 | 2.4080 | 3.6561 | 3.6561 | 3.6523 | 4.3759 | 4.3759 | 3.6523 | H5 | 1.4893 | 3.1815 | 3.1815 | 2.4080 | 3.6561 | 3.6561 | 4.3759 | 3.6523 | 3.6523 | 4.3759 | H6 | 3.2084 | 1.4862 | 5.1883 | 3.6561 | 3.6561 | 6.3423 | 2.4160 | 2.4160 | 5.5493 | 5.5493 | H7 | 3.2084 | 5.1883 | 1.4862 | 3.6561 | 3.6561 | 6.3423 | 5.5493 | 5.5493 | 2.4160 | 2.4160 | H8 | 3.1887 | 1.4866 | 4.1882 | 3.6523 | 4.3759 | 2.4160 | 5.5493 | 2.4127 | 4.6159 | 3.9351 | H9 | 3.1887 | 1.4866 | 4.1882 | 4.3759 | 3.6523 | 2.4160 | 5.5493 | 2.4127 | 3.9351 | 4.6159 | H10 | 3.1887 | 4.1882 | 1.4866 | 4.3759 | 3.6523 | 5.5493 | 2.4160 | 4.6159 | 3.9351 | 2.4127 | H11 | 3.1887 | 4.1882 | 1.4866 | 3.6523 | 4.3759 | 5.5493 | 2.4160 | 3.9351 | 4.6159 | 2.4127 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.026 | S1 | S2 | H8 | 109.913 | |
S1 | S2 | H9 | 109.913 | S1 | S3 | H7 | 111.026 | |
S1 | S3 | H10 | 109.913 | S1 | S3 | H11 | 109.913 | |
S2 | S1 | S3 | 111.279 | S2 | S1 | H4 | 109.403 | |
S2 | S1 | H5 | 109.403 | S3 | S1 | H4 | 109.403 | |
S3 | S1 | H5 | 109.403 | H4 | S1 | H5 | 107.882 | |
H6 | S2 | H8 | 108.725 | H6 | S2 | H9 | 108.725 | |
H7 | S3 | H10 | 108.725 | H7 | S3 | H11 | 108.725 | |
H8 | S2 | H9 | 108.484 | H10 | S3 | H11 | 108.484 |