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 | -873.042123 |
Energy at 298.15K | |
HF Energy | -872.806912 |
Nuclear repulsion energy | 193.114012 |
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 | 2248 | 2248 | 137.59 | |||
2 | A1 | 2242 | 2242 | 19.44 | |||
3 | A1 | 2219 | 2219 | 66.68 | |||
4 | A1 | 970 | 970 | 70.50 | |||
5 | A1 | 944 | 944 | 0.86 | |||
6 | A1 | 905 | 905 | 195.80 | |||
7 | A1 | 574 | 574 | 6.36 | |||
8 | A1 | 389 | 389 | 0.60 | |||
9 | A1 | 96 | 96 | 1.43 | |||
10 | A2 | 2244 | 2244 | 0.00 | |||
11 | A2 | 964 | 964 | 0.00 | |||
12 | A2 | 717 | 717 | 0.00 | |||
13 | A2 | 421 | 421 | 0.00 | |||
14 | A2 | 84 | 84 | 0.00 | |||
15 | B1 | 2250 | 2250 | 241.50 | |||
16 | B1 | 2227 | 2227 | 22.39 | |||
17 | B1 | 968 | 968 | 76.44 | |||
18 | B1 | 603 | 603 | 10.12 | |||
19 | B1 | 316 | 316 | 20.54 | |||
20 | B1 | 103 | 103 | 0.07 | |||
21 | B2 | 2246 | 2246 | 84.46 | |||
22 | B2 | 2237 | 2237 | 90.84 | |||
23 | B2 | 963 | 963 | 38.38 | |||
24 | B2 | 893 | 893 | 327.93 | |||
25 | B2 | 726 | 726 | 289.85 | |||
26 | B2 | 466 | 466 | 7.30 | |||
27 | B2 | 436 | 436 | 19.50 |
A | B | C |
---|---|---|
0.30878 | 0.06665 | 0.05810 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.899 |
Si2 | 0.000 | 1.932 | -0.422 |
Si3 | 0.000 | -1.932 | -0.422 |
H4 | 1.196 | 0.000 | 1.772 |
H5 | -1.196 | 0.000 | 1.772 |
H6 | 0.000 | 3.150 | 0.415 |
H7 | 0.000 | -3.150 | 0.415 |
H8 | 1.199 | 1.952 | -1.286 |
H9 | -1.199 | 1.952 | -1.286 |
H10 | -1.199 | -1.952 | -1.286 |
H11 | 1.199 | -1.952 | -1.286 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3406 | 2.3406 | 1.4810 | 1.4810 | 3.1870 | 3.1870 | 3.1657 | 3.1657 | 3.1657 | 3.1657 | Si2 | 2.3406 | 3.8642 | 3.1587 | 3.1587 | 1.4778 | 5.1506 | 1.4782 | 1.4782 | 4.1556 | 4.1556 | Si3 | 2.3406 | 3.8642 | 3.1587 | 3.1587 | 5.1506 | 1.4778 | 4.1556 | 4.1556 | 1.4782 | 1.4782 | H4 | 1.4810 | 3.1587 | 3.1587 | 2.3930 | 3.6325 | 3.6325 | 3.6275 | 4.3472 | 4.3472 | 3.6275 | H5 | 1.4810 | 3.1587 | 3.1587 | 2.3930 | 3.6325 | 3.6325 | 4.3472 | 3.6275 | 3.6275 | 4.3472 | H6 | 3.1870 | 1.4778 | 5.1506 | 3.6325 | 3.6325 | 6.3000 | 2.4015 | 2.4015 | 5.5100 | 5.5100 | H7 | 3.1870 | 5.1506 | 1.4778 | 3.6325 | 3.6325 | 6.3000 | 5.5100 | 5.5100 | 2.4015 | 2.4015 | H8 | 3.1657 | 1.4782 | 4.1556 | 3.6275 | 4.3472 | 2.4015 | 5.5100 | 2.3986 | 4.5816 | 3.9036 | H9 | 3.1657 | 1.4782 | 4.1556 | 4.3472 | 3.6275 | 2.4015 | 5.5100 | 2.3986 | 3.9036 | 4.5816 | H10 | 3.1657 | 4.1556 | 1.4782 | 4.3472 | 3.6275 | 5.5100 | 2.4015 | 4.5816 | 3.9036 | 2.3986 | H11 | 3.1657 | 4.1556 | 1.4782 | 3.6275 | 4.3472 | 5.5100 | 2.4015 | 3.9036 | 4.5816 | 2.3986 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.139 | S1 | S2 | H8 | 109.928 | |
S1 | S2 | H9 | 109.928 | S1 | S3 | H7 | 111.139 | |
S1 | S3 | H10 | 109.928 | S1 | S3 | H11 | 109.928 | |
S2 | S1 | S3 | 111.278 | S2 | S1 | H4 | 109.427 | |
S2 | S1 | H5 | 109.427 | S3 | S1 | H4 | 109.427 | |
S3 | S1 | H5 | 109.427 | H4 | S1 | H5 | 107.787 | |
H6 | S2 | H8 | 108.667 | H6 | S2 | H9 | 108.667 | |
H7 | S3 | H10 | 108.667 | H7 | S3 | H11 | 108.667 | |
H8 | S2 | H9 | 108.452 | H10 | S3 | H11 | 108.452 |