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 | -1707.974692 |
Energy at 298.15K | -1707.978023 |
HF Energy | -1707.261199 |
Nuclear repulsion energy | 436.442768 |
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 | 3079 | 2939 | 0.47 | |||
2 | A1 | 1343 | 1282 | 21.06 | |||
3 | A1 | 770 | 735 | 75.04 | |||
4 | A1 | 454 | 434 | 21.92 | |||
5 | A1 | 237 | 226 | 14.47 | |||
6 | A2 | 178 | 170 | 0.00 | |||
7 | E | 3174 | 3029 | 2.44 | |||
7 | E | 3174 | 3029 | 2.44 | |||
8 | E | 1472 | 1405 | 4.00 | |||
8 | E | 1472 | 1405 | 4.00 | |||
9 | E | 844 | 806 | 77.94 | |||
9 | E | 844 | 806 | 77.94 | |||
10 | E | 592 | 565 | 158.52 | |||
10 | E | 592 | 565 | 158.52 | |||
11 | E | 221 | 211 | 4.95 | |||
11 | E | 221 | 211 | 4.95 | |||
12 | E | 159 | 152 | 0.40 | |||
12 | E | 159 | 152 | 0.40 |
A | B | C |
---|---|---|
0.05765 | 0.05765 | 0.04286 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.253 |
C2 | 0.000 | 0.000 | 2.108 |
Cl3 | 0.000 | 1.929 | -0.463 |
Cl4 | 1.670 | -0.964 | -0.463 |
Cl5 | -1.670 | -0.964 | -0.463 |
H6 | 0.000 | -1.025 | 2.481 |
H7 | 0.888 | 0.512 | 2.481 |
H8 | -0.888 | 0.512 | 2.481 |
Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.8548 | 2.0574 | 2.0574 | 2.0574 | 2.4523 | 2.4523 | 2.4523 | C2 | 1.8548 | 3.2144 | 3.2144 | 3.2144 | 1.0906 | 1.0906 | 1.0906 | Cl3 | 2.0574 | 3.2144 | 3.3403 | 3.3403 | 4.1705 | 3.3858 | 3.3858 | Cl4 | 2.0574 | 3.2144 | 3.3403 | 3.3403 | 3.3858 | 3.3858 | 4.1705 | Cl5 | 2.0574 | 3.2144 | 3.3403 | 3.3403 | 3.3858 | 4.1705 | 3.3858 | H6 | 2.4523 | 1.0906 | 4.1705 | 3.3858 | 3.3858 | 1.7751 | 1.7751 | H7 | 2.4523 | 1.0906 | 3.3858 | 3.3858 | 4.1705 | 1.7751 | 1.7751 | H8 | 2.4523 | 1.0906 | 3.3858 | 4.1705 | 3.3858 | 1.7751 | 1.7751 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 110.002 | Si1 | C2 | H7 | 110.002 | |
Si1 | C2 | H8 | 110.002 | C2 | Si1 | Cl3 | 110.389 | |
C2 | Si1 | Cl4 | 110.389 | C2 | Si1 | Cl5 | 110.389 | |
Cl3 | Si1 | Cl4 | 108.538 | Cl3 | Si1 | Cl5 | 108.538 | |
Cl4 | Si1 | Cl5 | 108.538 | H6 | C2 | H7 | 108.935 | |
H6 | C2 | H8 | 108.935 | H7 | C2 | H8 | 108.935 |