Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -867.042716 |
Energy at 298.15K | -867.050166 |
HF Energy | -866.798279 |
Nuclear repulsion energy | 189.056706 |
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 | 2156 | 2110 | ||||
2 | A1 | 2142 | 2097 | ||||
3 | A1 | 2131 | 2085 | ||||
4 | A1 | 933 | 913 | ||||
5 | A1 | 903 | 884 | ||||
6 | A1 | 866 | 848 | ||||
7 | A1 | 559 | 547 | ||||
8 | A1 | 352 | 344 | ||||
9 | A1 | 100 | 98 | ||||
10 | A2 | 2152 | 2107 | ||||
11 | A2 | 926 | 906 | ||||
12 | A2 | 710 | 695 | ||||
13 | A2 | 431 | 421 | ||||
14 | A2 | 80 | 78 | ||||
15 | B1 | 2158 | 2112 | ||||
16 | B1 | 2146 | 2100 | ||||
17 | B1 | 930 | 910 | ||||
18 | B1 | 587 | 574 | ||||
19 | B1 | 295 | 288 | ||||
20 | B1 | 93 | 91 | ||||
21 | B2 | 2155 | 2109 | ||||
22 | B2 | 2137 | 2092 | ||||
23 | B2 | 927 | 907 | ||||
24 | B2 | 857 | 839 | ||||
25 | B2 | 704 | 690 | ||||
26 | B2 | 446 | 436 | ||||
27 | B2 | 409 | 401 |
A | B | C |
---|---|---|
0.28425 | 0.06499 | 0.05610 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.949 |
Si2 | 0.000 | 1.957 | -0.443 |
Si3 | 0.000 | -1.957 | -0.443 |
H4 | 1.231 | 0.000 | 1.823 |
H5 | -1.231 | 0.000 | 1.823 |
H6 | 0.000 | 3.219 | 0.382 |
H7 | 0.000 | -3.219 | 0.382 |
H8 | 1.225 | 1.936 | -1.323 |
H9 | -1.225 | 1.936 | -1.323 |
H10 | -1.225 | -1.936 | -1.323 |
H11 | 1.225 | -1.936 | -1.323 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.4013 | 2.4013 | 1.5097 | 1.5097 | 3.2688 | 3.2688 | 3.2265 | 3.2265 | 3.2265 | 3.2265 | Si2 | 2.4013 | 3.9138 | 3.2372 | 3.2372 | 1.5082 | 5.2416 | 1.5084 | 1.5084 | 4.1753 | 4.1753 | Si3 | 2.4013 | 3.9138 | 3.2372 | 3.2372 | 5.2416 | 1.5082 | 4.1753 | 4.1753 | 1.5084 | 1.5084 | H4 | 1.5097 | 3.2372 | 3.2372 | 2.4615 | 3.7357 | 3.7357 | 3.6941 | 4.4359 | 4.4359 | 3.6941 | H5 | 1.5097 | 3.2372 | 3.2372 | 2.4615 | 3.7357 | 3.7357 | 4.4359 | 3.6941 | 3.6941 | 4.4359 | H6 | 3.2688 | 1.5082 | 5.2416 | 3.7357 | 3.7357 | 6.4387 | 2.4604 | 2.4604 | 5.5668 | 5.5668 | H7 | 3.2688 | 5.2416 | 1.5082 | 3.7357 | 3.7357 | 6.4387 | 5.5668 | 5.5668 | 2.4604 | 2.4604 | H8 | 3.2265 | 1.5084 | 4.1753 | 3.6941 | 4.4359 | 2.4604 | 5.5668 | 2.4501 | 4.5828 | 3.8729 | H9 | 3.2265 | 1.5084 | 4.1753 | 4.4359 | 3.6941 | 2.4604 | 5.5668 | 2.4501 | 3.8729 | 4.5828 | H10 | 3.2265 | 4.1753 | 1.5084 | 4.4359 | 3.6941 | 5.5668 | 2.4604 | 4.5828 | 3.8729 | 2.4501 | H11 | 3.2265 | 4.1753 | 1.5084 | 3.6941 | 4.4359 | 5.5668 | 2.4604 | 3.8729 | 4.5828 | 2.4501 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.411 | S1 | S2 | H8 | 109.085 | |
S1 | S2 | H9 | 109.085 | S1 | S3 | H7 | 111.411 | |
S1 | S3 | H10 | 109.085 | S1 | S3 | H11 | 109.085 | |
S2 | S1 | S3 | 109.161 | S2 | S1 | H4 | 109.612 | |
S2 | S1 | H5 | 109.612 | S3 | S1 | H4 | 109.612 | |
S3 | S1 | H5 | 109.612 | H4 | S1 | H5 | 109.218 | |
H6 | S2 | H8 | 109.298 | H6 | S2 | H9 | 109.298 | |
H7 | S3 | H10 | 109.298 | H7 | S3 | H11 | 109.298 | |
H8 | S2 | H9 | 108.615 | H10 | S3 | H11 | 108.615 |