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 | -329.329495 |
Energy at 298.15K | -329.332777 |
HF Energy | -329.053831 |
Nuclear repulsion energy | 51.394838 |
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 | 3214 | 3035 | 2.06 | |||
2 | A1 | 2338 | 2208 | 26.21 | |||
3 | A1 | 1407 | 1328 | 3.91 | |||
4 | A1 | 1003 | 947 | 28.46 | |||
5 | A1 | 954 | 901 | 21.17 | |||
6 | A2 | 752 | 710 | 0.00 | |||
7 | B1 | 777 | 734 | 33.88 | |||
8 | B1 | 477 | 451 | 24.07 | |||
9 | B2 | 3317 | 3133 | 0.48 | |||
10 | B2 | 2358 | 2227 | 74.92 | |||
11 | B2 | 837 | 790 | 65.85 | |||
12 | B2 | 467 | 441 | 4.51 |
A | B | C |
---|---|---|
3.52045 | 0.49259 | 0.43213 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.157 |
Si2 | 0.000 | 0.000 | 0.551 |
H3 | 0.000 | 0.919 | -1.730 |
H4 | 0.000 | -0.919 | -1.730 |
H5 | 0.000 | 1.237 | 1.344 |
H6 | 0.000 | -1.237 | 1.344 |
C1 | Si2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.7081 | 1.0831 | 1.0831 | 2.7905 | 2.7905 | Si2 | 1.7081 | 2.4593 | 2.4593 | 1.4696 | 1.4696 | H3 | 1.0831 | 2.4593 | 1.8383 | 3.0906 | 3.7551 | H4 | 1.0831 | 2.4593 | 1.8383 | 3.7551 | 3.0906 | H5 | 2.7905 | 1.4696 | 3.0906 | 3.7551 | 2.4745 | H6 | 2.7905 | 1.4696 | 3.7551 | 3.0906 | 2.4745 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H5 | 122.662 | C1 | Si2 | H6 | 122.662 | |
Si2 | C1 | H3 | 121.936 | Si2 | C1 | H4 | 121.936 | |
H3 | C1 | H4 | 116.128 | H5 | Si2 | H6 | 114.676 |