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 | C3 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -330.533850 |
Energy at 298.15K | -330.528639 |
HF Energy | -330.281841 |
Nuclear repulsion energy | 62.826103 |
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 | 3137 | 2938 | 3.27 | |||
2 | A1 | 2323 | 2175 | 75.54 | |||
3 | A1 | 1363 | 1276 | 15.71 | |||
4 | A1 | 994 | 931 | 272.51 | |||
5 | A1 | 716 | 671 | 9.36 | |||
6 | A2 | 205 | 192 | 0.00 | |||
7 | E | 3239 | 3033 | 7.84 | |||
7 | E | 3239 | 3033 | 7.84 | |||
8 | E | 2327 | 2179 | 185.80 | |||
8 | E | 2327 | 2179 | 185.80 | |||
9 | E | 1520 | 1424 | 2.59 | |||
9 | E | 1520 | 1424 | 2.59 | |||
10 | E | 1009 | 945 | 69.62 | |||
10 | E | 1009 | 945 | 69.62 | |||
11 | E | 928 | 869 | 65.36 | |||
11 | E | 928 | 869 | 65.36 | |||
12 | E | 534 | 500 | 11.74 | |||
12 | E | 534 | 500 | 11.74 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.245 |
Si2 | 0.000 | 0.000 | 0.637 |
H3 | 0.000 | -1.016 | -1.635 |
H4 | -0.880 | 0.508 | -1.635 |
H5 | 0.880 | 0.508 | -1.635 |
H6 | 0.000 | 1.383 | 1.154 |
H7 | -1.198 | -0.692 | 1.154 |
H8 | 1.198 | -0.692 | 1.154 |
C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.8815 | 1.0888 | 1.0888 | 1.0888 | 2.7694 | 2.7694 | 2.7694 | Si2 | 1.8815 | 2.4889 | 2.4889 | 2.4889 | 1.4770 | 1.4770 | 1.4770 | H3 | 1.0888 | 2.4889 | 1.7605 | 1.7605 | 3.6797 | 3.0533 | 3.0533 | H4 | 1.0888 | 2.4889 | 1.7605 | 1.7605 | 3.0533 | 3.0533 | 3.6797 | H5 | 1.0888 | 2.4889 | 1.7605 | 1.7605 | 3.0533 | 3.6797 | 3.0533 | H6 | 2.7694 | 1.4770 | 3.6797 | 3.0533 | 3.0533 | 2.3959 | 2.3959 | H7 | 2.7694 | 1.4770 | 3.0533 | 3.0533 | 3.6797 | 2.3959 | 2.3959 | H8 | 2.7694 | 1.4770 | 3.0533 | 3.6797 | 3.0533 | 2.3959 | 2.3959 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H6 | 110.517 | C1 | Si2 | H7 | 110.517 | |
C1 | Si2 | H8 | 110.517 | Si2 | C1 | H3 | 111.014 | |
Si2 | C1 | H4 | 111.014 | Si2 | C1 | H5 | 111.014 | |
H3 | C1 | H4 | 107.885 | H3 | C1 | H5 | 107.885 | |
H4 | C1 | H5 | 107.885 | H6 | Si2 | H7 | 108.406 | |
H6 | Si2 | H8 | 108.406 | H7 | Si2 | H8 | 108.406 |