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 | -367.606644 |
Energy at 298.15K | -367.614631 |
Nuclear repulsion energy | 111.770507 |
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 | 3163 | 3019 | 11.89 | |||
2 | A1 | 3080 | 2940 | 3.71 | |||
3 | A1 | 2177 | 2078 | 122.18 | |||
4 | A1 | 1567 | 1495 | 4.74 | |||
5 | A1 | 1411 | 1347 | 10.97 | |||
6 | A1 | 989 | 944 | 149.25 | |||
7 | A1 | 952 | 908 | 17.68 | |||
8 | A1 | 646 | 617 | 3.88 | |||
9 | A1 | 201 | 192 | 1.43 | |||
10 | A2 | 3161 | 3017 | 0.00 | |||
11 | A2 | 1559 | 1488 | 0.00 | |||
12 | A2 | 952 | 908 | 0.00 | |||
13 | A2 | 627 | 599 | 0.00 | |||
14 | A2 | 149 | 142 | 0.00 | |||
15 | B1 | 3162 | 3018 | 20.61 | |||
16 | B1 | 2174 | 2075 | 180.83 | |||
17 | B1 | 1569 | 1498 | 11.65 | |||
18 | B1 | 967 | 923 | 88.69 | |||
19 | B1 | 472 | 451 | 19.10 | |||
20 | B1 | 162 | 154 | 0.02 | |||
21 | B2 | 3163 | 3019 | 5.73 | |||
22 | B2 | 3081 | 2941 | 6.82 | |||
23 | B2 | 1560 | 1489 | 2.91 | |||
24 | B2 | 1404 | 1340 | 22.64 | |||
25 | B2 | 967 | 923 | 249.73 | |||
26 | B2 | 727 | 694 | 27.24 | |||
27 | B2 | 702 | 670 | 24.46 |
A | B | C |
---|---|---|
0.53792 | 0.18686 | 0.15433 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.562 |
H2 | -1.216 | 0.000 | 1.450 |
H3 | 1.216 | 0.000 | 1.450 |
C4 | 0.000 | 1.594 | -0.526 |
C5 | 0.000 | -1.594 | -0.526 |
H6 | 0.000 | 2.492 | 0.101 |
H7 | 0.000 | -2.492 | 0.101 |
H8 | 0.888 | 1.621 | -1.167 |
H9 | -0.888 | 1.621 | -1.167 |
H10 | -0.888 | -1.621 | -1.167 |
H11 | 0.888 | -1.621 | -1.167 |
Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 1.5055 | 1.5055 | 1.9294 | 1.9294 | 2.5343 | 2.5343 | 2.5311 | 2.5311 | 2.5311 | 2.5311 | H2 | 1.5055 | 2.4319 | 2.8144 | 2.8144 | 3.0835 | 3.0835 | 3.7287 | 3.0957 | 3.0957 | 3.7287 | H3 | 1.5055 | 2.4319 | 2.8144 | 2.8144 | 3.0835 | 3.0835 | 3.0957 | 3.7287 | 3.7287 | 3.0957 | C4 | 1.9294 | 2.8144 | 2.8144 | 3.1870 | 1.0955 | 4.1333 | 1.0958 | 1.0958 | 3.3962 | 3.3962 | C5 | 1.9294 | 2.8144 | 2.8144 | 3.1870 | 4.1333 | 1.0955 | 3.3962 | 3.3962 | 1.0958 | 1.0958 | H6 | 2.5343 | 3.0835 | 3.0835 | 1.0955 | 4.1333 | 4.9840 | 1.7761 | 1.7761 | 4.3949 | 4.3949 | H7 | 2.5343 | 3.0835 | 3.0835 | 4.1333 | 1.0955 | 4.9840 | 4.3949 | 4.3949 | 1.7761 | 1.7761 | H8 | 2.5311 | 3.7287 | 3.0957 | 1.0958 | 3.3962 | 1.7761 | 4.3949 | 1.7764 | 3.6971 | 3.2424 | H9 | 2.5311 | 3.0957 | 3.7287 | 1.0958 | 3.3962 | 1.7761 | 4.3949 | 1.7764 | 3.2424 | 3.6971 | H10 | 2.5311 | 3.0957 | 3.7287 | 3.3962 | 1.0958 | 4.3949 | 1.7761 | 3.6971 | 3.2424 | 1.7764 | H11 | 2.5311 | 3.7287 | 3.0957 | 3.3962 | 1.0958 | 4.3949 | 1.7761 | 3.2424 | 3.6971 | 1.7764 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C4 | H6 | 110.786 | Si1 | C4 | H8 | 110.534 | |
Si1 | C4 | H9 | 110.534 | Si1 | C5 | H7 | 110.786 | |
Si1 | C5 | H10 | 110.534 | Si1 | C5 | H11 | 110.534 | |
H2 | Si1 | H3 | 107.730 | H2 | Si1 | C4 | 109.418 | |
H2 | Si1 | C5 | 109.418 | H3 | Si1 | C4 | 109.418 | |
H3 | Si1 | C5 | 109.418 | C4 | Si1 | C5 | 111.364 | |
H6 | C4 | H8 | 108.301 | H6 | C4 | H9 | 108.301 | |
H7 | C5 | H10 | 108.301 | H7 | C5 | H11 | 108.301 | |
H8 | C4 | H9 | 108.299 | H10 | C5 | H11 | 108.299 |