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 | -871.859269 |
Energy at 298.15K | -871.866866 |
HF Energy | -871.440386 |
Nuclear repulsion energy | 191.657486 |
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 | 2257 | 2257 | 122.06 | |||
2 | A1 | 2242 | 2242 | 35.05 | |||
3 | A1 | 2224 | 2224 | 76.23 | |||
4 | A1 | 958 | 958 | 72.40 | |||
5 | A1 | 936 | 936 | 0.27 | |||
6 | A1 | 893 | 893 | 209.48 | |||
7 | A1 | 567 | 567 | 6.16 | |||
8 | A1 | 389 | 389 | 0.53 | |||
9 | A1 | 90 | 90 | 1.46 | |||
10 | A2 | 2250 | 2250 | 0.00 | |||
11 | A2 | 955 | 955 | 0.00 | |||
12 | A2 | 710 | 710 | 0.00 | |||
13 | A2 | 414 | 414 | 0.00 | |||
14 | A2 | 69 | 69 | 0.00 | |||
15 | B1 | 2257 | 2257 | 262.02 | |||
16 | B1 | 2237 | 2237 | 14.50 | |||
17 | B1 | 959 | 959 | 78.53 | |||
18 | B1 | 598 | 598 | 9.83 | |||
19 | B1 | 311 | 311 | 21.71 | |||
20 | B1 | 98 | 98 | 0.06 | |||
21 | B2 | 2255 | 2255 | 101.79 | |||
22 | B2 | 2238 | 2238 | 86.63 | |||
23 | B2 | 951 | 951 | 42.41 | |||
24 | B2 | 880 | 880 | 323.79 | |||
25 | B2 | 713 | 713 | 290.77 | |||
26 | B2 | 462 | 462 | 9.55 | |||
27 | B2 | 431 | 431 | 18.89 |
A | B | C |
---|---|---|
0.29440 | 0.06661 | 0.05761 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.929 |
Si2 | 0.000 | 1.932 | -0.434 |
Si3 | 0.000 | -1.932 | -0.434 |
H4 | 1.211 | 0.000 | 1.801 |
H5 | -1.211 | 0.000 | 1.801 |
H6 | 0.000 | 3.176 | 0.385 |
H7 | 0.000 | -3.176 | 0.385 |
H8 | 1.209 | 1.928 | -1.305 |
H9 | -1.209 | 1.928 | -1.305 |
H10 | -1.209 | -1.928 | -1.305 |
H11 | 1.209 | -1.928 | -1.305 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3650 | 2.3650 | 1.4922 | 1.4922 | 3.2223 | 3.2223 | 3.1890 | 3.1890 | 3.1890 | 3.1890 | Si2 | 2.3650 | 3.8644 | 3.1933 | 3.1933 | 1.4892 | 5.1734 | 1.4900 | 1.4900 | 4.1378 | 4.1378 | Si3 | 2.3650 | 3.8644 | 3.1933 | 3.1933 | 5.1734 | 1.4892 | 4.1378 | 4.1378 | 1.4900 | 1.4900 | H4 | 1.4922 | 3.1933 | 3.1933 | 2.4223 | 3.6823 | 3.6823 | 3.6553 | 4.3842 | 4.3842 | 3.6553 | H5 | 1.4922 | 3.1933 | 3.1933 | 2.4223 | 3.6823 | 3.6823 | 4.3842 | 3.6553 | 3.6553 | 4.3842 | H6 | 3.2223 | 1.4892 | 5.1734 | 3.6823 | 3.6823 | 6.3518 | 2.4235 | 2.4235 | 5.5105 | 5.5105 | H7 | 3.2223 | 5.1734 | 1.4892 | 3.6823 | 3.6823 | 6.3518 | 5.5105 | 5.5105 | 2.4235 | 2.4235 | H8 | 3.1890 | 1.4900 | 4.1378 | 3.6553 | 4.3842 | 2.4235 | 5.5105 | 2.4189 | 4.5519 | 3.8560 | H9 | 3.1890 | 1.4900 | 4.1378 | 4.3842 | 3.6553 | 2.4235 | 5.5105 | 2.4189 | 3.8560 | 4.5519 | H10 | 3.1890 | 4.1378 | 1.4900 | 4.3842 | 3.6553 | 5.5105 | 2.4235 | 4.5519 | 3.8560 | 2.4189 | H11 | 3.1890 | 4.1378 | 1.4900 | 3.6553 | 4.3842 | 5.5105 | 2.4235 | 3.8560 | 4.5519 | 2.4189 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.421 | S1 | S2 | H8 | 109.538 | |
S1 | S2 | H9 | 109.538 | S1 | S3 | H7 | 111.421 | |
S1 | S3 | H10 | 109.538 | S1 | S3 | H11 | 109.538 | |
S2 | S1 | S3 | 109.575 | S2 | S1 | H4 | 109.684 | |
S2 | S1 | H5 | 109.684 | S3 | S1 | H4 | 109.684 | |
S3 | S1 | H5 | 109.684 | H4 | S1 | H5 | 108.513 | |
H6 | S2 | H8 | 108.879 | H6 | S2 | H9 | 108.879 | |
H7 | S3 | H10 | 108.879 | H7 | S3 | H11 | 108.879 | |
H8 | S2 | H9 | 108.531 | H10 | S3 | H11 | 108.531 |