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 | -369.798020 |
Energy at 298.15K | -369.805915 |
Nuclear repulsion energy | 112.810812 |
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 | 3149 | 3021 | 13.78 | |||
2 | A1 | 3054 | 2930 | 6.31 | |||
3 | A1 | 2224 | 2134 | 112.61 | |||
4 | A1 | 1465 | 1405 | 1.39 | |||
5 | A1 | 1298 | 1245 | 6.23 | |||
6 | A1 | 974 | 935 | 107.29 | |||
7 | A1 | 866 | 831 | 33.12 | |||
8 | A1 | 653 | 626 | 4.67 | |||
9 | A1 | 201 | 193 | 0.86 | |||
10 | A2 | 3144 | 3016 | 0.00 | |||
11 | A2 | 1457 | 1398 | 0.00 | |||
12 | A2 | 900 | 864 | 0.00 | |||
13 | A2 | 584 | 560 | 0.00 | |||
14 | A2 | 161 | 154 | 0.00 | |||
15 | B1 | 3145 | 3017 | 23.61 | |||
16 | B1 | 2223 | 2133 | 156.54 | |||
17 | B1 | 1469 | 1409 | 5.73 | |||
18 | B1 | 889 | 853 | 71.55 | |||
19 | B1 | 463 | 444 | 13.06 | |||
20 | B1 | 176 | 169 | 0.02 | |||
21 | B2 | 3148 | 3021 | 7.80 | |||
22 | B2 | 3054 | 2930 | 10.80 | |||
23 | B2 | 1459 | 1400 | 0.75 | |||
24 | B2 | 1292 | 1240 | 15.61 | |||
25 | B2 | 931 | 894 | 237.97 | |||
26 | B2 | 726 | 696 | 15.08 | |||
27 | B2 | 646 | 620 | 14.19 |
A | B | C |
---|---|---|
0.54649 | 0.19234 | 0.15878 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.555 |
H2 | -1.207 | 0.000 | 1.439 |
H3 | 1.207 | 0.000 | 1.439 |
C4 | 0.000 | 1.566 | -0.517 |
C5 | 0.000 | -1.566 | -0.517 |
H6 | 0.000 | 2.476 | 0.110 |
H7 | 0.000 | -2.476 | 0.110 |
H8 | 0.895 | 1.598 | -1.166 |
H9 | -0.895 | 1.598 | -1.166 |
H10 | -0.895 | -1.598 | -1.166 |
H11 | 0.895 | -1.598 | -1.166 |
Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 1.4960 | 1.4960 | 1.8976 | 1.8976 | 2.5160 | 2.5160 | 2.5137 | 2.5137 | 2.5137 | 2.5137 | H2 | 1.4960 | 2.4139 | 2.7811 | 2.7811 | 3.0587 | 3.0587 | 3.7094 | 3.0726 | 3.0726 | 3.7094 | H3 | 1.4960 | 2.4139 | 2.7811 | 2.7811 | 3.0587 | 3.0587 | 3.0726 | 3.7094 | 3.7094 | 3.0726 | C4 | 1.8976 | 2.7811 | 2.7811 | 3.1312 | 1.1055 | 4.0901 | 1.1059 | 1.1059 | 3.3514 | 3.3514 | C5 | 1.8976 | 2.7811 | 2.7811 | 3.1312 | 4.0901 | 1.1055 | 3.3514 | 3.3514 | 1.1059 | 1.1059 | H6 | 2.5160 | 3.0587 | 3.0587 | 1.1055 | 4.0901 | 4.9524 | 1.7888 | 1.7888 | 4.3623 | 4.3623 | H7 | 2.5160 | 3.0587 | 3.0587 | 4.0901 | 1.1055 | 4.9524 | 4.3623 | 4.3623 | 1.7888 | 1.7888 | H8 | 2.5137 | 3.7094 | 3.0726 | 1.1059 | 3.3514 | 1.7888 | 4.3623 | 1.7893 | 3.6631 | 3.1964 | H9 | 2.5137 | 3.0726 | 3.7094 | 1.1059 | 3.3514 | 1.7888 | 4.3623 | 1.7893 | 3.1964 | 3.6631 | H10 | 2.5137 | 3.0726 | 3.7094 | 3.3514 | 1.1059 | 4.3623 | 1.7888 | 3.6631 | 3.1964 | 1.7893 | H11 | 2.5137 | 3.7094 | 3.0726 | 3.3514 | 1.1059 | 4.3623 | 1.7888 | 3.1964 | 3.6631 | 1.7893 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C4 | H6 | 111.053 | Si1 | C4 | H8 | 110.860 | |
Si1 | C4 | H9 | 110.860 | Si1 | C5 | H7 | 111.053 | |
Si1 | C5 | H10 | 110.860 | Si1 | C5 | H11 | 110.860 | |
H2 | Si1 | H3 | 107.562 | H2 | Si1 | C4 | 109.504 | |
H2 | Si1 | C5 | 109.504 | H3 | Si1 | C4 | 109.504 | |
H3 | Si1 | C5 | 109.504 | C4 | Si1 | C5 | 111.186 | |
H6 | C4 | H8 | 107.976 | H6 | C4 | H9 | 107.976 | |
H7 | C5 | H10 | 107.976 | H7 | C5 | H11 | 107.976 | |
H8 | C4 | H9 | 107.987 | H10 | C5 | H11 | 107.987 |