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 | -871.766902 |
Energy at 298.15K | -871.774705 |
HF Energy | -871.436728 |
Nuclear repulsion energy | 191.247842 |
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 | 2286 | 2112 | 145.80 | |||
2 | A1 | 2279 | 2106 | 26.06 | |||
3 | A1 | 2260 | 2088 | 81.39 | |||
4 | A1 | 992 | 916 | 87.03 | |||
5 | A1 | 969 | 895 | 6.09 | |||
6 | A1 | 932 | 861 | 217.04 | |||
7 | A1 | 588 | 543 | 8.08 | |||
8 | A1 | 393 | 363 | 0.60 | |||
9 | A1 | 101 | 93 | 1.67 | |||
10 | A2 | 2282 | 2109 | 0.00 | |||
11 | A2 | 982 | 908 | 0.00 | |||
12 | A2 | 735 | 679 | 0.00 | |||
13 | A2 | 435 | 402 | 0.00 | |||
14 | A2 | 86 | 80 | 0.00 | |||
15 | B1 | 2287 | 2113 | 267.88 | |||
16 | B1 | 2268 | 2095 | 21.72 | |||
17 | B1 | 986 | 911 | 92.01 | |||
18 | B1 | 620 | 572 | 10.71 | |||
19 | B1 | 326 | 301 | 24.43 | |||
20 | B1 | 101 | 93 | 0.04 | |||
21 | B2 | 2285 | 2111 | 91.68 | |||
22 | B2 | 2274 | 2101 | 103.81 | |||
23 | B2 | 983 | 908 | 40.95 | |||
24 | B2 | 920 | 850 | 359.89 | |||
25 | B2 | 752 | 695 | 314.55 | |||
26 | B2 | 476 | 439 | 10.47 | |||
27 | B2 | 452 | 417 | 19.29 |
A | B | C |
---|---|---|
0.30350 | 0.06519 | 0.05686 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.907 |
Si2 | 0.000 | 1.954 | -0.426 |
Si3 | 0.000 | -1.954 | -0.426 |
H4 | 1.206 | 0.000 | 1.784 |
H5 | -1.206 | 0.000 | 1.784 |
H6 | 0.000 | 3.176 | 0.422 |
H7 | 0.000 | -3.176 | 0.422 |
H8 | 1.208 | 1.975 | -1.295 |
H9 | -1.208 | 1.975 | -1.295 |
H10 | -1.208 | -1.975 | -1.295 |
H11 | 1.208 | -1.975 | -1.295 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3661 | 2.3661 | 1.4904 | 1.4904 | 3.2127 | 3.2127 | 3.1951 | 3.1951 | 3.1951 | 3.1951 | Si2 | 2.3661 | 3.9087 | 3.1870 | 3.1870 | 1.4875 | 5.1999 | 1.4879 | 1.4879 | 4.2013 | 4.2013 | Si3 | 2.3661 | 3.9087 | 3.1870 | 3.1870 | 5.1999 | 1.4875 | 4.2013 | 4.2013 | 1.4879 | 1.4879 | H4 | 1.4904 | 3.1870 | 3.1870 | 2.4112 | 3.6596 | 3.6596 | 3.6575 | 4.3820 | 4.3820 | 3.6575 | H5 | 1.4904 | 3.1870 | 3.1870 | 2.4112 | 3.6596 | 3.6596 | 4.3820 | 3.6575 | 3.6575 | 4.3820 | H6 | 3.2127 | 1.4875 | 5.1999 | 3.6596 | 3.6596 | 6.3517 | 2.4189 | 2.4189 | 5.5621 | 5.5621 | H7 | 3.2127 | 5.1999 | 1.4875 | 3.6596 | 3.6596 | 6.3517 | 5.5621 | 5.5621 | 2.4189 | 2.4189 | H8 | 3.1951 | 1.4879 | 4.2013 | 3.6575 | 4.3820 | 2.4189 | 5.5621 | 2.4158 | 4.6297 | 3.9494 | H9 | 3.1951 | 1.4879 | 4.2013 | 4.3820 | 3.6575 | 2.4189 | 5.5621 | 2.4158 | 3.9494 | 4.6297 | H10 | 3.1951 | 4.2013 | 1.4879 | 4.3820 | 3.6575 | 5.5621 | 2.4189 | 4.6297 | 3.9494 | 2.4158 | H11 | 3.1951 | 4.2013 | 1.4879 | 3.6575 | 4.3820 | 5.5621 | 2.4189 | 3.9494 | 4.6297 | 2.4158 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 110.894 | S1 | S2 | H8 | 109.900 | |
S1 | S2 | H9 | 109.900 | S1 | S3 | H7 | 110.894 | |
S1 | S3 | H10 | 109.900 | S1 | S3 | H11 | 109.900 | |
S2 | S1 | S3 | 111.377 | S2 | S1 | H4 | 109.354 | |
S2 | S1 | H5 | 109.354 | S3 | S1 | H4 | 109.354 | |
S3 | S1 | H5 | 109.354 | H4 | S1 | H5 | 107.981 | |
H6 | S2 | H8 | 108.777 | H6 | S2 | H9 | 108.777 | |
H7 | S3 | H10 | 108.777 | H7 | S3 | H11 | 108.777 | |
H8 | S2 | H9 | 108.543 | H10 | S3 | H11 | 108.543 |