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 | -369.757966 |
Energy at 298.15K | -369.765931 |
Nuclear repulsion energy | 114.075286 |
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 | 3226 | 3030 | 11.76 | |||
2 | A1 | 3120 | 2930 | 5.03 | |||
3 | A1 | 2313 | 2173 | 144.99 | |||
4 | A1 | 1505 | 1413 | 4.15 | |||
5 | A1 | 1352 | 1269 | 16.01 | |||
6 | A1 | 1013 | 952 | 132.09 | |||
7 | A1 | 893 | 839 | 28.74 | |||
8 | A1 | 673 | 632 | 5.12 | |||
9 | A1 | 207 | 194 | 1.35 | |||
10 | A2 | 3222 | 3026 | 0.00 | |||
11 | A2 | 1496 | 1405 | 0.00 | |||
12 | A2 | 923 | 867 | 0.00 | |||
13 | A2 | 600 | 563 | 0.00 | |||
14 | A2 | 151 | 142 | 0.00 | |||
15 | B1 | 3223 | 3027 | 20.54 | |||
16 | B1 | 2314 | 2173 | 208.55 | |||
17 | B1 | 1508 | 1416 | 12.16 | |||
18 | B1 | 920 | 864 | 77.37 | |||
19 | B1 | 475 | 446 | 17.76 | |||
20 | B1 | 176 | 165 | 0.02 | |||
21 | B2 | 3226 | 3030 | 6.56 | |||
22 | B2 | 3121 | 2931 | 9.23 | |||
23 | B2 | 1498 | 1407 | 2.49 | |||
24 | B2 | 1344 | 1263 | 37.75 | |||
25 | B2 | 966 | 907 | 276.07 | |||
26 | B2 | 746 | 700 | 14.68 | |||
27 | B2 | 661 | 621 | 17.72 |
A | B | C |
---|---|---|
0.55742 | 0.19658 | 0.16211 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.552 |
H2 | -1.195 | 0.000 | 1.422 |
H3 | 1.195 | 0.000 | 1.422 |
C4 | 0.000 | 1.549 | -0.513 |
C5 | 0.000 | -1.549 | -0.513 |
H6 | 0.000 | 2.450 | 0.099 |
H7 | 0.000 | -2.450 | 0.099 |
H8 | 0.880 | 1.581 | -1.153 |
H9 | -0.880 | 1.581 | -1.153 |
H10 | -0.880 | -1.581 | -1.153 |
H11 | 0.880 | -1.581 | -1.153 |
Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 1.4788 | 1.4788 | 1.8793 | 1.8793 | 2.4910 | 2.4910 | 2.4859 | 2.4859 | 2.4859 | 2.4859 | H2 | 1.4788 | 2.3903 | 2.7518 | 2.7518 | 3.0298 | 3.0298 | 3.6661 | 3.0383 | 3.0383 | 3.6661 | H3 | 1.4788 | 2.3903 | 2.7518 | 2.7518 | 3.0298 | 3.0298 | 3.0383 | 3.6661 | 3.6661 | 3.0383 | C4 | 1.8793 | 2.7518 | 2.7518 | 3.0980 | 1.0890 | 4.0452 | 1.0893 | 1.0893 | 3.3135 | 3.3135 | C5 | 1.8793 | 2.7518 | 2.7518 | 3.0980 | 4.0452 | 1.0890 | 3.3135 | 3.3135 | 1.0893 | 1.0893 | H6 | 2.4910 | 3.0298 | 3.0298 | 1.0890 | 4.0452 | 4.8993 | 1.7606 | 1.7606 | 4.3112 | 4.3112 | H7 | 2.4910 | 3.0298 | 3.0298 | 4.0452 | 1.0890 | 4.8993 | 4.3112 | 4.3112 | 1.7606 | 1.7606 | H8 | 2.4859 | 3.6661 | 3.0383 | 1.0893 | 3.3135 | 1.7606 | 4.3112 | 1.7610 | 3.6185 | 3.1611 | H9 | 2.4859 | 3.0383 | 3.6661 | 1.0893 | 3.3135 | 1.7606 | 4.3112 | 1.7610 | 3.1611 | 3.6185 | H10 | 2.4859 | 3.0383 | 3.6661 | 3.3135 | 1.0893 | 4.3112 | 1.7606 | 3.6185 | 3.1611 | 1.7610 | H11 | 2.4859 | 3.6661 | 3.0383 | 3.3135 | 1.0893 | 4.3112 | 1.7606 | 3.1611 | 3.6185 | 1.7610 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C4 | H6 | 111.312 | Si1 | C4 | H8 | 110.908 | |
Si1 | C4 | H9 | 110.908 | Si1 | C5 | H7 | 111.312 | |
Si1 | C5 | H10 | 110.908 | Si1 | C5 | H11 | 110.908 | |
H2 | Si1 | H3 | 107.839 | H2 | Si1 | C4 | 109.480 | |
H2 | Si1 | C5 | 109.480 | H3 | Si1 | C4 | 109.480 | |
H3 | Si1 | C5 | 109.480 | C4 | Si1 | C5 | 111.020 | |
H6 | C4 | H8 | 107.853 | H6 | C4 | H9 | 107.853 | |
H7 | C5 | H10 | 107.853 | H7 | C5 | H11 | 107.853 | |
H8 | C4 | H9 | 107.859 | H10 | C5 | H11 | 107.859 |