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 | -871.853143 |
Energy at 298.15K | -871.860683 |
HF Energy | -871.439483 |
Nuclear repulsion energy | 190.996737 |
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 | 2212 | 2163 | ||||
2 | A1 | 2200 | 2152 | ||||
3 | A1 | 2181 | 2132 | ||||
4 | A1 | 943 | 922 | ||||
5 | A1 | 922 | 901 | ||||
6 | A1 | 881 | 862 | ||||
7 | A1 | 561 | 549 | ||||
8 | A1 | 385 | 377 | ||||
9 | A1 | 92 | 90 | ||||
10 | A2 | 2207 | 2158 | ||||
11 | A2 | 938 | 917 | ||||
12 | A2 | 702 | 686 | ||||
13 | A2 | 416 | 407 | ||||
14 | A2 | 72 | 70 | ||||
15 | B1 | 2213 | 2164 | ||||
16 | B1 | 2190 | 2142 | ||||
17 | B1 | 943 | 922 | ||||
18 | B1 | 592 | 578 | ||||
19 | B1 | 307 | 300 | ||||
20 | B1 | 91 | 89 | ||||
21 | B2 | 2210 | 2161 | ||||
22 | B2 | 2196 | 2147 | ||||
23 | B2 | 937 | 916 | ||||
24 | B2 | 869 | 850 | ||||
25 | B2 | 708 | 693 | ||||
26 | B2 | 460 | 450 | ||||
27 | B2 | 429 | 419 |
A | B | C |
---|---|---|
0.29519 | 0.06592 | 0.05715 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.925 |
Si2 | 0.000 | 1.942 | -0.433 |
Si3 | 0.000 | -1.942 | -0.433 |
H4 | 1.215 | 0.000 | 1.804 |
H5 | -1.215 | 0.000 | 1.804 |
H6 | 0.000 | 3.186 | 0.399 |
H7 | 0.000 | -3.186 | 0.399 |
H8 | 1.215 | 1.946 | -1.307 |
H9 | -1.215 | 1.946 | -1.307 |
H10 | -1.215 | -1.946 | -1.307 |
H11 | 1.215 | -1.946 | -1.307 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3698 | 2.3698 | 1.4998 | 1.4998 | 3.2292 | 3.2292 | 3.2007 | 3.2007 | 3.2007 | 3.2007 | Si2 | 2.3698 | 3.8845 | 3.2020 | 3.2020 | 1.4966 | 5.1955 | 1.4971 | 1.4971 | 4.1662 | 4.1662 | Si3 | 2.3698 | 3.8845 | 3.2020 | 3.2020 | 5.1955 | 1.4966 | 4.1662 | 4.1662 | 1.4971 | 1.4971 | H4 | 1.4998 | 3.2020 | 3.2020 | 2.4300 | 3.6880 | 3.6880 | 3.6695 | 4.4014 | 4.4014 | 3.6695 | H5 | 1.4998 | 3.2020 | 3.2020 | 2.4300 | 3.6880 | 3.6880 | 4.4014 | 3.6695 | 3.6695 | 4.4014 | H6 | 3.2292 | 1.4966 | 5.1955 | 3.6880 | 3.6880 | 6.3722 | 2.4347 | 2.4347 | 5.5429 | 5.5429 | H7 | 3.2292 | 5.1955 | 1.4966 | 3.6880 | 3.6880 | 6.3722 | 5.5429 | 5.5429 | 2.4347 | 2.4347 | H8 | 3.2007 | 1.4971 | 4.1662 | 3.6695 | 4.4014 | 2.4347 | 5.5429 | 2.4308 | 4.5882 | 3.8913 | H9 | 3.2007 | 1.4971 | 4.1662 | 4.4014 | 3.6695 | 2.4347 | 5.5429 | 2.4308 | 3.8913 | 4.5882 | H10 | 3.2007 | 4.1662 | 1.4971 | 4.4014 | 3.6695 | 5.5429 | 2.4347 | 4.5882 | 3.8913 | 2.4308 | H11 | 3.2007 | 4.1662 | 1.4971 | 3.6695 | 4.4014 | 5.5429 | 2.4347 | 3.8913 | 4.5882 | 2.4308 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.259 | S1 | S2 | H8 | 109.657 | |
S1 | S2 | H9 | 109.657 | S1 | S3 | H7 | 111.259 | |
S1 | S3 | H10 | 109.657 | S1 | S3 | H11 | 109.657 | |
S2 | S1 | S3 | 110.089 | S2 | S1 | H4 | 109.627 | |
S2 | S1 | H5 | 109.627 | S3 | S1 | H4 | 109.627 | |
S3 | S1 | H5 | 109.627 | H4 | S1 | H5 | 108.213 | |
H6 | S2 | H8 | 108.834 | H6 | S2 | H9 | 108.834 | |
H7 | S3 | H10 | 108.834 | H7 | S3 | H11 | 108.834 | |
H8 | S2 | H9 | 108.549 | H10 | S3 | H11 | 108.549 |