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 | -1707.088567 |
Energy at 298.15K | -1707.091846 |
HF Energy | -1706.804183 |
Nuclear repulsion energy | 421.538795 |
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 | 2224 | 2086 | 51.98 | |||
2 | A1 | 912 | 856 | 278.59 | |||
3 | A1 | 860 | 807 | 8.47 | |||
4 | A1 | 399 | 374 | 10.38 | |||
5 | A1 | 281 | 264 | 10.43 | |||
6 | A2 | 169 | 159 | 0.00 | |||
7 | E | 2250 | 2110 | 109.22 | |||
7 | E | 2250 | 2110 | 109.22 | |||
8 | E | 942 | 884 | 62.56 | |||
8 | E | 942 | 884 | 62.56 | |||
9 | E | 742 | 696 | 24.93 | |||
9 | E | 742 | 696 | 24.93 | |||
10 | E | 602 | 564 | 75.27 | |||
10 | E | 602 | 564 | 75.28 | |||
11 | E | 269 | 252 | 0.26 | |||
11 | E | 269 | 252 | 0.26 | |||
12 | E | 175 | 164 | 0.01 | |||
12 | E | 175 | 164 | 0.01 |
A | B | C |
---|---|---|
0.05136 | 0.05068 | 0.05068 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.938 |
C2 | 0.000 | 0.000 | -0.020 |
H3 | 0.000 | -1.434 | 2.369 |
H4 | 1.241 | 0.717 | 2.369 |
H5 | -1.241 | 0.717 | 2.369 |
Cl6 | 0.000 | 1.752 | -0.669 |
Cl7 | 1.517 | -0.876 | -0.669 |
Cl8 | -1.517 | -0.876 | -0.669 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9587 | 1.4969 | 1.4969 | 1.4969 | 3.1415 | 3.1415 | 3.1415 | C2 | 1.9587 | 2.7867 | 2.7867 | 2.7867 | 1.8683 | 1.8683 | 1.8683 | H3 | 1.4969 | 2.7867 | 2.4829 | 2.4829 | 4.4024 | 3.4418 | 3.4418 | H4 | 1.4969 | 2.7867 | 2.4829 | 2.4829 | 3.4418 | 3.4418 | 4.4024 | H5 | 1.4969 | 2.7867 | 2.4829 | 2.4829 | 3.4418 | 4.4024 | 3.4418 | Cl6 | 3.1415 | 1.8683 | 4.4024 | 3.4418 | 3.4418 | 3.0346 | 3.0346 | Cl7 | 3.1415 | 1.8683 | 3.4418 | 3.4418 | 4.4024 | 3.0346 | 3.0346 | Cl8 | 3.1415 | 1.8683 | 3.4418 | 4.4024 | 3.4418 | 3.0346 | 3.0346 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 110.323 | Si1 | C2 | Cl7 | 110.323 | |
Si1 | C2 | Cl8 | 110.323 | C2 | Si1 | H3 | 106.734 | |
C2 | Si1 | H4 | 106.734 | C2 | Si1 | H5 | 106.734 | |
H3 | Si1 | H4 | 112.064 | H3 | Si1 | H5 | 112.064 | |
H4 | Si1 | H5 | 112.064 | Cl6 | C2 | Cl7 | 108.606 | |
Cl6 | C2 | Cl8 | 108.606 | Cl7 | C2 | Cl8 | 108.606 |