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 | -871.939662 |
Energy at 298.15K | -871.947385 |
HF Energy | -871.482330 |
Nuclear repulsion energy | 192.159650 |
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 | 2247 | 2115 | 126.30 | |||
2 | A1 | 2239 | 2107 | 28.13 | |||
3 | A1 | 2218 | 2088 | 72.99 | |||
4 | A1 | 971 | 914 | 74.65 | |||
5 | A1 | 949 | 893 | 3.75 | |||
6 | A1 | 911 | 857 | 197.69 | |||
7 | A1 | 576 | 542 | 6.60 | |||
8 | A1 | 394 | 371 | 0.59 | |||
9 | A1 | 96 | 91 | 1.47 | |||
10 | A2 | 2242 | 2110 | 0.00 | |||
11 | A2 | 963 | 906 | 0.00 | |||
12 | A2 | 717 | 675 | 0.00 | |||
13 | A2 | 426 | 401 | 0.00 | |||
14 | A2 | 86 | 81 | 0.00 | |||
15 | B1 | 2247 | 2115 | 241.89 | |||
16 | B1 | 2226 | 2095 | 23.12 | |||
17 | B1 | 967 | 910 | 79.36 | |||
18 | B1 | 606 | 571 | 9.50 | |||
19 | B1 | 322 | 303 | 21.45 | |||
20 | B1 | 101 | 95 | 0.06 | |||
21 | B2 | 2245 | 2113 | 92.70 | |||
22 | B2 | 2234 | 2103 | 84.69 | |||
23 | B2 | 963 | 907 | 36.94 | |||
24 | B2 | 899 | 846 | 326.55 | |||
25 | B2 | 734 | 691 | 294.55 | |||
26 | B2 | 472 | 444 | 7.80 | |||
27 | B2 | 443 | 417 | 19.81 |
A | B | C |
---|---|---|
0.30398 | 0.06615 | 0.05758 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.908 |
Si2 | 0.000 | 1.939 | -0.426 |
Si3 | 0.000 | -1.939 | -0.426 |
H4 | 1.203 | 0.000 | 1.784 |
H5 | -1.203 | 0.000 | 1.784 |
H6 | 0.000 | 3.165 | 0.412 |
H7 | 0.000 | -3.165 | 0.412 |
H8 | 1.205 | 1.957 | -1.294 |
H9 | -1.205 | 1.957 | -1.294 |
H10 | -1.205 | -1.957 | -1.294 |
H11 | 1.205 | -1.957 | -1.294 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3535 | 2.3535 | 1.4878 | 1.4878 | 3.2036 | 3.2036 | 3.1823 | 3.1823 | 3.1823 | 3.1823 | Si2 | 2.3535 | 3.8787 | 3.1763 | 3.1763 | 1.4845 | 5.1726 | 1.4852 | 1.4852 | 4.1695 | 4.1695 | Si3 | 2.3535 | 3.8787 | 3.1763 | 3.1763 | 5.1726 | 1.4845 | 4.1695 | 4.1695 | 1.4852 | 1.4852 | H4 | 1.4878 | 3.1763 | 3.1763 | 2.4054 | 3.6531 | 3.6531 | 3.6467 | 4.3698 | 4.3698 | 3.6467 | H5 | 1.4878 | 3.1763 | 3.1763 | 2.4054 | 3.6531 | 3.6531 | 4.3698 | 3.6467 | 3.6467 | 4.3698 | H6 | 3.2036 | 1.4845 | 5.1726 | 3.6531 | 3.6531 | 6.3299 | 2.4127 | 2.4127 | 5.5311 | 5.5311 | H7 | 3.2036 | 5.1726 | 1.4845 | 3.6531 | 3.6531 | 6.3299 | 5.5311 | 5.5311 | 2.4127 | 2.4127 | H8 | 3.1823 | 1.4852 | 4.1695 | 3.6467 | 4.3698 | 2.4127 | 5.5311 | 2.4100 | 4.5960 | 3.9134 | H9 | 3.1823 | 1.4852 | 4.1695 | 4.3698 | 3.6467 | 2.4127 | 5.5311 | 2.4100 | 3.9134 | 4.5960 | H10 | 3.1823 | 4.1695 | 1.4852 | 4.3698 | 3.6467 | 5.5311 | 2.4127 | 4.5960 | 3.9134 | 2.4100 | H11 | 3.1823 | 4.1695 | 1.4852 | 3.6467 | 4.3698 | 5.5311 | 2.4127 | 3.9134 | 4.5960 | 2.4100 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.138 | S1 | S2 | H8 | 109.922 | |
S1 | S2 | H9 | 109.922 | S1 | S3 | H7 | 111.138 | |
S1 | S3 | H10 | 109.922 | S1 | S3 | H11 | 109.922 | |
S2 | S1 | S3 | 110.978 | S2 | S1 | H4 | 109.484 | |
S2 | S1 | H5 | 109.484 | S3 | S1 | H4 | 109.484 | |
S3 | S1 | H5 | 109.484 | H4 | S1 | H5 | 107.870 | |
H6 | S2 | H8 | 108.670 | H6 | S2 | H9 | 108.670 | |
H7 | S3 | H10 | 108.670 | H7 | S3 | H11 | 108.670 | |
H8 | S2 | H9 | 108.460 | H10 | S3 | H11 | 108.460 |