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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1707.796346 |
Energy at 298.15K | -1707.799808 |
HF Energy | -1707.038566 |
Nuclear repulsion energy | 433.889840 |
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 | 2255 | 2173 | 44.40 | |||
2 | A1 | 932 | 897 | 193.58 | |||
3 | A1 | 883 | 850 | 61.96 | |||
4 | A1 | 432 | 416 | 7.45 | |||
5 | A1 | 286 | 276 | 8.91 | |||
6 | A2 | 202 | 194 | 0.00 | |||
7 | E | 2276 | 2193 | 71.81 | |||
7 | E | 2276 | 2193 | 71.81 | |||
8 | E | 943 | 908 | 55.86 | |||
8 | E | 943 | 908 | 55.86 | |||
9 | E | 783 | 754 | 37.95 | |||
9 | E | 783 | 754 | 37.95 | |||
10 | E | 616 | 594 | 51.18 | |||
10 | E | 616 | 594 | 51.18 | |||
11 | E | 276 | 266 | 0.01 | |||
11 | E | 276 | 266 | 0.01 | |||
12 | E | 168 | 162 | 0.09 | |||
12 | E | 168 | 162 | 0.09 |
A | B | C |
---|---|---|
0.05475 | 0.05359 | 0.05359 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.893 |
C2 | 0.000 | 0.000 | -0.045 |
H3 | 0.000 | -1.423 | 2.325 |
H4 | 1.232 | 0.711 | 2.325 |
H5 | -1.232 | 0.711 | 2.325 |
Cl6 | 0.000 | 1.696 | -0.651 |
Cl7 | 1.469 | -0.848 | -0.651 |
Cl8 | -1.469 | -0.848 | -0.651 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9385 | 1.4871 | 1.4871 | 1.4871 | 3.0578 | 3.0578 | 3.0578 | C2 | 1.9385 | 2.7650 | 2.7650 | 2.7650 | 1.8010 | 1.8010 | 1.8010 | H3 | 1.4871 | 2.7650 | 2.4644 | 2.4644 | 4.3114 | 3.3687 | 3.3687 | H4 | 1.4871 | 2.7650 | 2.4644 | 2.4644 | 3.3687 | 3.3687 | 4.3114 | H5 | 1.4871 | 2.7650 | 2.4644 | 2.4644 | 3.3687 | 4.3114 | 3.3687 | Cl6 | 3.0578 | 1.8010 | 4.3114 | 3.3687 | 3.3687 | 2.9378 | 2.9378 | Cl7 | 3.0578 | 1.8010 | 3.3687 | 3.3687 | 4.3114 | 2.9378 | 2.9378 | Cl8 | 3.0578 | 1.8010 | 3.3687 | 4.3114 | 3.3687 | 2.9378 | 2.9378 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.653 | Si1 | C2 | Cl7 | 109.653 | |
Si1 | C2 | Cl8 | 109.653 | C2 | Si1 | H3 | 106.901 | |
C2 | Si1 | H4 | 106.901 | C2 | Si1 | H5 | 106.901 | |
H3 | Si1 | H4 | 111.914 | H3 | Si1 | H5 | 111.914 | |
H4 | Si1 | H5 | 111.914 | Cl6 | C2 | Cl7 | 109.289 | |
Cl6 | C2 | Cl8 | 109.289 | Cl7 | C2 | Cl8 | 109.289 |