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 | -1707.105256 |
Energy at 298.15K | -1707.108500 |
HF Energy | -1706.787372 |
Nuclear repulsion energy | 418.818416 |
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 | 2249 | 2171 | 42.93 | |||
2 | A1 | 933 | 900 | 293.96 | |||
3 | A1 | 859 | 829 | 7.40 | |||
4 | A1 | 384 | 371 | 10.32 | |||
5 | A1 | 272 | 263 | 8.90 | |||
6 | A2 | 192 | 185 | 0.00 | |||
7 | E | 2268 | 2189 | 71.64 | |||
7 | E | 2268 | 2189 | 71.64 | |||
8 | E | 968 | 934 | 64.41 | |||
8 | E | 968 | 934 | 64.41 | |||
9 | E | 733 | 708 | 8.33 | |||
9 | E | 733 | 708 | 8.33 | |||
10 | E | 598 | 577 | 78.40 | |||
10 | E | 598 | 577 | 78.40 | |||
11 | E | 258 | 249 | 0.08 | |||
11 | E | 258 | 249 | 0.08 | |||
12 | E | 172 | 166 | 0.03 | |||
12 | E | 172 | 166 | 0.03 |
A | B | C |
---|---|---|
0.05028 | 0.05020 | 0.05020 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.935 |
C2 | 0.000 | 0.000 | -0.009 |
H3 | 0.000 | -1.424 | 2.369 |
H4 | 1.233 | 0.712 | 2.369 |
H5 | -1.233 | 0.712 | 2.369 |
Cl6 | 0.000 | 1.771 | -0.669 |
Cl7 | 1.534 | -0.886 | -0.669 |
Cl8 | -1.534 | -0.886 | -0.669 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9445 | 1.4881 | 1.4881 | 1.4881 | 3.1499 | 3.1499 | 3.1499 | C2 | 1.9445 | 2.7715 | 2.7715 | 2.7715 | 1.8903 | 1.8903 | 1.8903 | H3 | 1.4881 | 2.7715 | 2.4657 | 2.4657 | 4.4088 | 3.4456 | 3.4456 | H4 | 1.4881 | 2.7715 | 2.4657 | 2.4657 | 3.4456 | 3.4456 | 4.4088 | H5 | 1.4881 | 2.7715 | 2.4657 | 2.4657 | 3.4456 | 4.4088 | 3.4456 | Cl6 | 3.1499 | 1.8903 | 4.4088 | 3.4456 | 3.4456 | 3.0680 | 3.0680 | Cl7 | 3.1499 | 1.8903 | 3.4456 | 3.4456 | 4.4088 | 3.0680 | 3.0680 | Cl8 | 3.1499 | 1.8903 | 3.4456 | 4.4088 | 3.4456 | 3.0680 | 3.0680 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 110.439 | Si1 | C2 | Cl7 | 110.439 | |
Si1 | C2 | Cl8 | 110.439 | C2 | Si1 | H3 | 106.934 | |
C2 | Si1 | H4 | 106.934 | C2 | Si1 | H5 | 106.934 | |
H3 | Si1 | H4 | 111.885 | H3 | Si1 | H5 | 111.885 | |
H4 | Si1 | H5 | 111.885 | Cl6 | C2 | Cl7 | 108.487 | |
Cl6 | C2 | Cl8 | 108.487 | Cl7 | C2 | Cl8 | 108.487 |