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 | -329.167692 |
Energy at 298.15K | -329.170914 |
HF Energy | -328.982344 |
Nuclear repulsion energy | 50.191083 |
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 | 3151 | 3023 | 3.04 | |||
2 | A1 | 2164 | 2077 | 41.94 | |||
3 | A1 | 1475 | 1415 | 1.46 | |||
4 | A1 | 936 | 898 | 32.57 | |||
5 | A1 | 887 | 851 | 45.32 | |||
6 | A2 | 735 | 705 | 0.00 | |||
7 | B1 | 841 | 807 | 57.15 | |||
8 | B1 | 391 | 375 | 12.19 | |||
9 | B2 | 3248 | 3117 | 3.82 | |||
10 | B2 | 2192 | 2103 | 123.43 | |||
11 | B2 | 900 | 863 | 68.77 | |||
12 | B2 | 492 | 472 | 14.27 |
A | B | C |
---|---|---|
3.35966 | 0.46805 | 0.41082 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.189 |
Si2 | 0.000 | 0.000 | 0.568 |
H3 | 0.000 | 0.925 | -1.769 |
H4 | 0.000 | -0.925 | -1.769 |
H5 | 0.000 | 1.278 | 1.362 |
H6 | 0.000 | -1.278 | 1.362 |
C1 | Si2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.7568 | 1.0918 | 1.0918 | 2.8536 | 2.8536 | Si2 | 1.7568 | 2.5129 | 2.5129 | 1.5048 | 1.5048 | H3 | 1.0918 | 2.5129 | 1.8508 | 3.1507 | 3.8285 | H4 | 1.0918 | 2.5129 | 1.8508 | 3.8285 | 3.1507 | H5 | 2.8536 | 1.5048 | 3.1507 | 3.8285 | 2.5558 | H6 | 2.8536 | 1.5048 | 3.8285 | 3.1507 | 2.5558 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H5 | 121.874 | C1 | Si2 | H6 | 121.874 | |
Si2 | C1 | H3 | 122.056 | Si2 | C1 | H4 | 122.056 | |
H3 | C1 | H4 | 115.888 | H5 | Si2 | H6 | 116.252 |