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 | -872.865101 |
Energy at 298.15K | -872.872785 |
HF Energy | -872.728091 |
Nuclear repulsion energy | 192.627380 |
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 | 2260 | 2260 | 140.41 | |||
2 | A1 | 2252 | 2252 | 7.67 | |||
3 | A1 | 2230 | 2230 | 63.69 | |||
4 | A1 | 973 | 973 | 68.16 | |||
5 | A1 | 949 | 949 | 1.85 | |||
6 | A1 | 911 | 911 | 182.52 | |||
7 | A1 | 576 | 576 | 5.25 | |||
8 | A1 | 390 | 390 | 0.46 | |||
9 | A1 | 98 | 98 | 1.24 | |||
10 | A2 | 2258 | 2258 | 0.00 | |||
11 | A2 | 965 | 965 | 0.00 | |||
12 | A2 | 721 | 721 | 0.00 | |||
13 | A2 | 425 | 425 | 0.00 | |||
14 | A2 | 83 | 83 | 0.00 | |||
15 | B1 | 2262 | 2262 | 219.49 | |||
16 | B1 | 2238 | 2238 | 26.48 | |||
17 | B1 | 969 | 969 | 71.99 | |||
18 | B1 | 607 | 607 | 8.73 | |||
19 | B1 | 319 | 319 | 16.56 | |||
20 | B1 | 101 | 101 | 0.04 | |||
21 | B2 | 2258 | 2258 | 58.47 | |||
22 | B2 | 2247 | 2247 | 106.13 | |||
23 | B2 | 965 | 965 | 34.23 | |||
24 | B2 | 898 | 898 | 315.07 | |||
25 | B2 | 734 | 734 | 283.04 | |||
26 | B2 | 468 | 468 | 6.55 | |||
27 | B2 | 441 | 441 | 14.58 |
A | B | C |
---|---|---|
0.30782 | 0.06623 | 0.05776 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.900 |
Si2 | 0.000 | 1.938 | -0.423 |
Si3 | 0.000 | -1.938 | -0.423 |
H4 | 1.198 | 0.000 | 1.775 |
H5 | -1.198 | 0.000 | 1.775 |
H6 | 0.000 | 3.157 | 0.419 |
H7 | 0.000 | -3.157 | 0.419 |
H8 | 1.201 | 1.963 | -1.288 |
H9 | -1.201 | 1.963 | -1.288 |
H10 | -1.201 | -1.963 | -1.288 |
H11 | 1.201 | -1.963 | -1.288 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3466 | 2.3466 | 1.4834 | 1.4834 | 3.1930 | 3.1930 | 3.1757 | 3.1757 | 3.1757 | 3.1757 | Si2 | 2.3466 | 3.8764 | 3.1658 | 3.1658 | 1.4806 | 5.1637 | 1.4806 | 1.4806 | 4.1726 | 4.1726 | Si3 | 2.3466 | 3.8764 | 3.1658 | 3.1658 | 5.1637 | 1.4806 | 4.1726 | 4.1726 | 1.4806 | 1.4806 | H4 | 1.4834 | 3.1658 | 3.1658 | 2.3957 | 3.6385 | 3.6385 | 3.6385 | 4.3580 | 4.3580 | 3.6385 | H5 | 1.4834 | 3.1658 | 3.1658 | 2.3957 | 3.6385 | 3.6385 | 4.3580 | 3.6385 | 3.6385 | 4.3580 | H6 | 3.1930 | 1.4806 | 5.1637 | 3.6385 | 3.6385 | 6.3130 | 2.4042 | 2.4042 | 5.5286 | 5.5286 | H7 | 3.1930 | 5.1637 | 1.4806 | 3.6385 | 3.6385 | 6.3130 | 5.5286 | 5.5286 | 2.4042 | 2.4042 | H8 | 3.1757 | 1.4806 | 4.1726 | 3.6385 | 4.3580 | 2.4042 | 5.5286 | 2.4018 | 4.6024 | 3.9260 | H9 | 3.1757 | 1.4806 | 4.1726 | 4.3580 | 3.6385 | 2.4042 | 5.5286 | 2.4018 | 3.9260 | 4.6024 | H10 | 3.1757 | 4.1726 | 1.4806 | 4.3580 | 3.6385 | 5.5286 | 2.4042 | 4.6024 | 3.9260 | 2.4018 | H11 | 3.1757 | 4.1726 | 1.4806 | 3.6385 | 4.3580 | 5.5286 | 2.4042 | 3.9260 | 4.6024 | 2.4018 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.057 | S1 | S2 | H8 | 110.086 | |
S1 | S2 | H9 | 110.086 | S1 | S3 | H7 | 111.057 | |
S1 | S3 | H10 | 110.086 | S1 | S3 | H11 | 110.086 | |
S2 | S1 | S3 | 111.370 | S2 | S1 | H4 | 109.422 | |
S2 | S1 | H5 | 109.422 | S3 | S1 | H4 | 109.422 | |
S3 | S1 | H5 | 109.422 | H4 | S1 | H5 | 107.707 | |
H6 | S2 | H8 | 108.569 | H6 | S2 | H9 | 108.569 | |
H7 | S3 | H10 | 108.569 | H7 | S3 | H11 | 108.569 | |
H8 | S2 | H9 | 108.408 | H10 | S3 | H11 | 108.408 |