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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -329.151905 |
Energy at 298.15K | -329.155139 |
HF Energy | -328.995709 |
Nuclear repulsion energy | 50.404471 |
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 | 3141 | 3032 | 2.05 | |||
2 | A1 | 2247 | 2169 | 37.88 | |||
3 | A1 | 1454 | 1403 | 4.62 | |||
4 | A1 | 978 | 944 | 64.15 | |||
5 | A1 | 921 | 889 | 18.51 | |||
6 | A2 | 740 | 714 | 0.00 | |||
7 | B1 | 806 | 778 | 76.66 | |||
8 | B1 | 393 | 379 | 36.92 | |||
9 | B2 | 3253 | 3140 | 4.79 | |||
10 | B2 | 2271 | 2193 | 106.34 | |||
11 | B2 | 903 | 871 | 76.22 | |||
12 | B2 | 501 | 484 | 10.79 |
A | B | C |
---|---|---|
3.42786 | 0.47089 | 0.41401 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.185 |
Si2 | 0.000 | 0.000 | 0.565 |
H3 | 0.000 | 0.929 | -1.767 |
H4 | 0.000 | -0.929 | -1.767 |
H5 | 0.000 | 1.256 | 1.362 |
H6 | 0.000 | -1.256 | 1.362 |
C1 | Si2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.7500 | 1.0965 | 1.0965 | 2.8392 | 2.8392 | Si2 | 1.7500 | 2.5105 | 2.5105 | 1.4869 | 1.4869 | H3 | 1.0965 | 2.5105 | 1.8582 | 3.1458 | 3.8161 | H4 | 1.0965 | 2.5105 | 1.8582 | 3.8161 | 3.1458 | H5 | 2.8392 | 1.4869 | 3.1458 | 3.8161 | 2.5113 | H6 | 2.8392 | 1.4869 | 3.8161 | 3.1458 | 2.5113 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H5 | 122.388 | C1 | Si2 | H6 | 122.388 | |
Si2 | C1 | H3 | 122.078 | Si2 | C1 | H4 | 122.078 | |
H3 | C1 | H4 | 115.844 | H5 | Si2 | H6 | 115.224 |