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 | -329.282000 |
Energy at 298.15K | -329.285215 |
HF Energy | -329.036321 |
Nuclear repulsion energy | 51.029235 |
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 | 3181 | 3029 | 1.42 | |||
2 | A1 | 2296 | 2187 | 40.14 | |||
3 | A1 | 1457 | 1388 | 3.20 | |||
4 | A1 | 986 | 939 | 21.38 | |||
5 | A1 | 937 | 892 | 31.18 | |||
6 | A2 | 735 | 700 | 0.00 | |||
7 | B1 | 795 | 757 | 42.51 | |||
8 | B1 | 400 | 381 | 16.23 | |||
9 | B2 | 3271 | 3115 | 1.38 | |||
10 | B2 | 2320 | 2209 | 116.23 | |||
11 | B2 | 859 | 818 | 72.00 | |||
12 | B2 | 487 | 464 | 6.52 |
A | B | C |
---|---|---|
3.45876 | 0.48590 | 0.42605 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.164 |
Si2 | 0.000 | 0.000 | 0.556 |
H3 | 0.000 | 0.920 | -1.745 |
H4 | 0.000 | -0.920 | -1.745 |
H5 | 0.000 | 1.253 | 1.349 |
H6 | 0.000 | -1.253 | 1.349 |
C1 | Si2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.7198 | 1.0882 | 1.0882 | 2.8085 | 2.8085 | Si2 | 1.7198 | 2.4778 | 2.4778 | 1.4834 | 1.4834 | H3 | 1.0882 | 2.4778 | 1.8406 | 3.1119 | 3.7812 | H4 | 1.0882 | 2.4778 | 1.8406 | 3.7812 | 3.1119 | H5 | 2.8085 | 1.4834 | 3.1119 | 3.7812 | 2.5069 | H6 | 2.8085 | 1.4834 | 3.7812 | 3.1119 | 2.5069 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H5 | 122.334 | C1 | Si2 | H6 | 122.334 | |
Si2 | C1 | H3 | 122.253 | Si2 | C1 | H4 | 122.253 | |
H3 | C1 | H4 | 115.495 | H5 | Si2 | H6 | 115.332 |