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 | -873.042122 |
Energy at 298.15K | -873.050317 |
HF Energy | -872.806912 |
Nuclear repulsion energy | 193.119937 |
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 | 2246 | 2246 | 137.06 | |||
2 | A1 | 2239 | 2239 | 19.46 | |||
3 | A1 | 2216 | 2216 | 66.82 | |||
4 | A1 | 970 | 970 | 70.00 | |||
5 | A1 | 944 | 944 | 1.04 | |||
6 | A1 | 906 | 906 | 196.32 | |||
7 | A1 | 575 | 575 | 6.43 | |||
8 | A1 | 389 | 389 | 0.60 | |||
9 | A1 | 97 | 97 | 1.43 | |||
10 | A2 | 2242 | 2242 | 0.00 | |||
11 | A2 | 964 | 964 | 0.00 | |||
12 | A2 | 719 | 719 | 0.00 | |||
13 | A2 | 423 | 423 | 0.00 | |||
14 | A2 | 91 | 91 | 0.00 | |||
15 | B1 | 2247 | 2247 | 240.16 | |||
16 | B1 | 2224 | 2224 | 23.75 | |||
17 | B1 | 969 | 969 | 76.38 | |||
18 | B1 | 604 | 604 | 10.20 | |||
19 | B1 | 317 | 317 | 20.45 | |||
20 | B1 | 109 | 109 | 0.06 | |||
21 | B2 | 2244 | 2244 | 84.69 | |||
22 | B2 | 2234 | 2234 | 90.46 | |||
23 | B2 | 964 | 964 | 38.78 | |||
24 | B2 | 894 | 894 | 326.27 | |||
25 | B2 | 728 | 728 | 291.54 | |||
26 | B2 | 466 | 466 | 7.65 | |||
27 | B2 | 438 | 438 | 18.54 |
A | B | C |
---|---|---|
0.30863 | 0.06667 | 0.05811 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.899 |
Si2 | 0.000 | 1.932 | -0.422 |
Si3 | 0.000 | -1.932 | -0.422 |
H4 | 1.196 | 0.000 | 1.772 |
H5 | -1.196 | 0.000 | 1.772 |
H6 | 0.000 | 3.150 | 0.414 |
H7 | 0.000 | -3.150 | 0.414 |
H8 | 1.199 | 1.951 | -1.286 |
H9 | -1.199 | 1.951 | -1.286 |
H10 | -1.199 | -1.951 | -1.286 |
H11 | 1.199 | -1.951 | -1.286 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3406 | 2.3406 | 1.4810 | 1.4810 | 3.1871 | 3.1871 | 3.1656 | 3.1656 | 3.1656 | 3.1656 | Si2 | 2.3406 | 3.8636 | 3.1588 | 3.1588 | 1.4778 | 5.1502 | 1.4782 | 1.4782 | 4.1547 | 4.1547 | Si3 | 2.3406 | 3.8636 | 3.1588 | 3.1588 | 5.1502 | 1.4778 | 4.1547 | 4.1547 | 1.4782 | 1.4782 | H4 | 1.4810 | 3.1588 | 3.1588 | 2.3930 | 3.6328 | 3.6328 | 3.6275 | 4.3473 | 4.3473 | 3.6275 | H5 | 1.4810 | 3.1588 | 3.1588 | 2.3930 | 3.6328 | 3.6328 | 4.3473 | 3.6275 | 3.6275 | 4.3473 | H6 | 3.1871 | 1.4778 | 5.1502 | 3.6328 | 3.6328 | 6.3000 | 2.4016 | 2.4016 | 5.5091 | 5.5091 | H7 | 3.1871 | 5.1502 | 1.4778 | 3.6328 | 3.6328 | 6.3000 | 5.5091 | 5.5091 | 2.4016 | 2.4016 | H8 | 3.1656 | 1.4782 | 4.1547 | 3.6275 | 4.3473 | 2.4016 | 5.5091 | 2.3985 | 4.5803 | 3.9021 | H9 | 3.1656 | 1.4782 | 4.1547 | 4.3473 | 3.6275 | 2.4016 | 5.5091 | 2.3985 | 3.9021 | 4.5803 | H10 | 3.1656 | 4.1547 | 1.4782 | 4.3473 | 3.6275 | 5.5091 | 2.4016 | 4.5803 | 3.9021 | 2.3985 | H11 | 3.1656 | 4.1547 | 1.4782 | 3.6275 | 4.3473 | 5.5091 | 2.4016 | 3.9021 | 4.5803 | 2.3985 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.145 | S1 | S2 | H8 | 109.922 | |
S1 | S2 | H9 | 109.922 | S1 | S3 | H7 | 111.145 | |
S1 | S3 | H10 | 109.922 | S1 | S3 | H11 | 109.922 | |
S2 | S1 | S3 | 111.250 | S2 | S1 | H4 | 109.434 | |
S2 | S1 | H5 | 109.434 | S3 | S1 | H4 | 109.434 | |
S3 | S1 | H5 | 109.434 | H4 | S1 | H5 | 107.784 | |
H6 | S2 | H8 | 108.672 | H6 | S2 | H9 | 108.672 | |
H7 | S3 | H10 | 108.672 | H7 | S3 | H11 | 108.672 | |
H8 | S2 | H9 | 108.448 | H10 | S3 | H11 | 108.448 |