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 | -1709.565433 |
Energy at 298.15K | -1709.557167 |
HF Energy | -1707.150165 |
Nuclear repulsion energy | 438.189495 |
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 | 3209 | 3024 | 0.43 | |||
2 | A1 | 1468 | 1383 | 25.02 | |||
3 | A1 | 791 | 745 | 84.81 | |||
4 | A1 | 473 | 446 | 26.29 | |||
5 | A1 | 250 | 236 | 19.53 | |||
6 | A2 | 176 | 165 | 0.00 | |||
7 | E | 3292 | 3101 | 3.12 | |||
7 | E | 3292 | 3101 | 3.12 | |||
8 | E | 1592 | 1500 | 4.33 | |||
8 | E | 1592 | 1500 | 4.33 | |||
9 | E | 912 | 859 | 96.53 | |||
9 | E | 912 | 859 | 96.53 | |||
10 | E | 616 | 581 | 191.95 | |||
10 | E | 616 | 581 | 191.95 | |||
11 | E | 235 | 222 | 6.53 | |||
11 | E | 235 | 222 | 6.53 | |||
12 | E | 167 | 158 | 0.74 | |||
12 | E | 167 | 158 | 0.74 |
A | B | C |
---|---|---|
0.05837 | 0.05837 | 0.04350 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.250 |
C2 | 0.000 | 0.000 | 2.099 |
Cl3 | 0.000 | 1.914 | -0.462 |
Cl4 | 1.658 | -0.957 | -0.462 |
Cl5 | -1.658 | -0.957 | -0.462 |
H6 | 0.000 | -1.025 | 2.478 |
H7 | 0.888 | 0.513 | 2.478 |
H8 | -0.888 | 0.513 | 2.478 |
Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.8491 | 2.0422 | 2.0422 | 2.0422 | 2.4526 | 2.4526 | 2.4526 | C2 | 1.8491 | 3.1972 | 3.1972 | 3.1972 | 1.0929 | 1.0929 | 1.0929 | Cl3 | 2.0422 | 3.1972 | 3.3153 | 3.3153 | 4.1572 | 3.3758 | 3.3758 | Cl4 | 2.0422 | 3.1972 | 3.3153 | 3.3153 | 3.3758 | 3.3758 | 4.1572 | Cl5 | 2.0422 | 3.1972 | 3.3153 | 3.3153 | 3.3758 | 4.1572 | 3.3758 | H6 | 2.4526 | 1.0929 | 4.1572 | 3.3758 | 3.3758 | 1.7754 | 1.7754 | H7 | 2.4526 | 1.0929 | 3.3758 | 3.3758 | 4.1572 | 1.7754 | 1.7754 | H8 | 2.4526 | 1.0929 | 3.3758 | 4.1572 | 3.3758 | 1.7754 | 1.7754 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 110.428 | Si1 | C2 | H7 | 110.428 | |
Si1 | C2 | H8 | 110.428 | C2 | Si1 | Cl3 | 110.537 | |
C2 | Si1 | Cl4 | 110.537 | C2 | Si1 | Cl5 | 110.537 | |
Cl3 | Si1 | Cl4 | 108.385 | Cl3 | Si1 | Cl5 | 108.385 | |
Cl4 | Si1 | Cl5 | 108.385 | H6 | C2 | H7 | 108.498 | |
H6 | C2 | H8 | 108.498 | H7 | C2 | H8 | 108.498 |