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 | -1707.584898 |
Energy at 298.15K | -1707.588482 |
HF Energy | -1706.948932 |
Nuclear repulsion energy | 438.078627 |
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 | 2354 | 2214 | 55.69 | |||
2 | A1 | 971 | 914 | 261.27 | |||
3 | A1 | 911 | 857 | 38.19 | |||
4 | A1 | 444 | 418 | 6.66 | |||
5 | A1 | 296 | 279 | 9.60 | |||
6 | A2 | 210 | 197 | 0.00 | |||
7 | E | 2375 | 2234 | 96.70 | |||
7 | E | 2375 | 2234 | 96.70 | |||
8 | E | 989 | 931 | 70.08 | |||
8 | E | 989 | 931 | 70.08 | |||
9 | E | 809 | 761 | 42.14 | |||
9 | E | 809 | 761 | 42.14 | |||
10 | E | 639 | 601 | 59.68 | |||
10 | E | 639 | 601 | 59.68 | |||
11 | E | 286 | 269 | 0.01 | |||
11 | E | 286 | 269 | 0.01 | |||
12 | E | 173 | 163 | 0.07 | |||
12 | E | 173 | 163 | 0.07 |
A | B | C |
---|---|---|
0.05574 | 0.05465 | 0.05465 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.873 |
C2 | 0.000 | 0.000 | -0.051 |
H3 | 0.000 | -1.404 | 2.306 |
H4 | 1.216 | 0.702 | 2.306 |
H5 | -1.216 | 0.702 | 2.306 |
Cl6 | 0.000 | 1.681 | -0.644 |
Cl7 | 1.456 | -0.841 | -0.644 |
Cl8 | -1.456 | -0.841 | -0.644 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9244 | 1.4691 | 1.4691 | 1.4691 | 3.0268 | 3.0268 | 3.0268 | C2 | 1.9244 | 2.7436 | 2.7436 | 2.7436 | 1.7825 | 1.7825 | 1.7825 | H3 | 1.4691 | 2.7436 | 2.4316 | 2.4316 | 4.2683 | 3.3374 | 3.3374 | H4 | 1.4691 | 2.7436 | 2.4316 | 2.4316 | 3.3374 | 3.3374 | 4.2683 | H5 | 1.4691 | 2.7436 | 2.4316 | 2.4316 | 3.3374 | 4.2683 | 3.3374 | Cl6 | 3.0268 | 1.7825 | 4.2683 | 3.3374 | 3.3374 | 2.9119 | 2.9119 | Cl7 | 3.0268 | 1.7825 | 3.3374 | 3.3374 | 4.2683 | 2.9119 | 2.9119 | Cl8 | 3.0268 | 1.7825 | 3.3374 | 4.2683 | 3.3374 | 2.9119 | 2.9119 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.418 | Si1 | C2 | Cl7 | 109.418 | |
Si1 | C2 | Cl8 | 109.418 | C2 | Si1 | H3 | 107.133 | |
C2 | Si1 | H4 | 107.133 | C2 | Si1 | H5 | 107.133 | |
H3 | Si1 | H4 | 111.705 | H3 | Si1 | H5 | 111.705 | |
H4 | Si1 | H5 | 111.705 | Cl6 | C2 | Cl7 | 109.525 | |
Cl6 | C2 | Cl8 | 109.525 | Cl7 | C2 | Cl8 | 109.525 |