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 | -1707.619928 |
Energy at 298.15K | -1707.623503 |
HF Energy | -1706.946186 |
Nuclear repulsion energy | 438.762930 |
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 | 2364 | 2209 | 54.45 | |||
2 | A1 | 977 | 913 | 269.61 | |||
3 | A1 | 917 | 857 | 50.48 | |||
4 | A1 | 447 | 418 | 6.62 | |||
5 | A1 | 297 | 277 | 9.37 | |||
6 | A2 | 199 | 186 | 0.00 | |||
7 | E | 2389 | 2233 | 110.93 | |||
7 | E | 2389 | 2233 | 110.93 | |||
8 | E | 991 | 926 | 73.10 | |||
8 | E | 991 | 926 | 73.10 | |||
9 | E | 813 | 759 | 45.53 | |||
9 | E | 813 | 759 | 45.53 | |||
10 | E | 638 | 596 | 60.64 | |||
10 | E | 638 | 596 | 60.64 | |||
11 | E | 287 | 269 | 0.04 | |||
11 | E | 287 | 269 | 0.04 | |||
12 | E | 174 | 163 | 0.02 | |||
12 | E | 174 | 163 | 0.02 |
A | B | C |
---|---|---|
0.05591 | 0.05483 | 0.05483 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.869 |
C2 | 0.000 | 0.000 | -0.050 |
H3 | 0.000 | -1.403 | 2.304 |
H4 | 1.215 | 0.701 | 2.304 |
H5 | -1.215 | 0.701 | 2.304 |
Cl6 | 0.000 | 1.679 | -0.643 |
Cl7 | 1.454 | -0.839 | -0.643 |
Cl8 | -1.454 | -0.839 | -0.643 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9190 | 1.4685 | 1.4685 | 1.4685 | 3.0213 | 3.0213 | 3.0213 | C2 | 1.9190 | 2.7402 | 2.7402 | 2.7402 | 1.7803 | 1.7803 | 1.7803 | H3 | 1.4685 | 2.7402 | 2.4294 | 2.4294 | 4.2637 | 3.3340 | 3.3340 | H4 | 1.4685 | 2.7402 | 2.4294 | 2.4294 | 3.3340 | 3.3340 | 4.2637 | H5 | 1.4685 | 2.7402 | 2.4294 | 2.4294 | 3.3340 | 4.2637 | 3.3340 | Cl6 | 3.0213 | 1.7803 | 4.2637 | 3.3340 | 3.3340 | 2.9074 | 2.9074 | Cl7 | 3.0213 | 1.7803 | 3.3340 | 3.3340 | 4.2637 | 2.9074 | 2.9074 | Cl8 | 3.0213 | 1.7803 | 3.3340 | 4.2637 | 3.3340 | 2.9074 | 2.9074 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.459 | Si1 | C2 | Cl7 | 109.459 | |
Si1 | C2 | Cl8 | 109.459 | C2 | Si1 | H3 | 107.228 | |
C2 | Si1 | H4 | 107.228 | C2 | Si1 | H5 | 107.228 | |
H3 | Si1 | H4 | 111.618 | H3 | Si1 | H5 | 111.618 | |
H4 | Si1 | H5 | 111.618 | Cl6 | C2 | Cl7 | 109.483 | |
Cl6 | C2 | Cl8 | 109.483 | Cl7 | C2 | Cl8 | 109.483 |