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 | -868.180928 |
Energy at 298.15K | -868.188447 |
HF Energy | -868.115931 |
Nuclear repulsion energy | 190.847097 |
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 | 2210 | 2104 | 151.62 | |||
2 | A1 | 2197 | 2092 | 4.97 | |||
3 | A1 | 2183 | 2078 | 76.09 | |||
4 | A1 | 952 | 906 | 74.91 | |||
5 | A1 | 921 | 877 | 4.65 | |||
6 | A1 | 875 | 833 | 193.39 | |||
7 | A1 | 566 | 539 | 9.20 | |||
8 | A1 | 365 | 347 | 0.25 | |||
9 | A1 | 104 | 99 | 1.38 | |||
10 | A2 | 2207 | 2101 | 0.00 | |||
11 | A2 | 944 | 898 | 0.00 | |||
12 | A2 | 723 | 688 | 0.00 | |||
13 | A2 | 439 | 418 | 0.00 | |||
14 | A2 | 66 | 63 | 0.00 | |||
15 | B1 | 2213 | 2107 | 261.15 | |||
16 | B1 | 2197 | 2091 | 5.85 | |||
17 | B1 | 948 | 903 | 80.60 | |||
18 | B1 | 590 | 562 | 11.48 | |||
19 | B1 | 306 | 291 | 19.62 | |||
20 | B1 | 86 | 82 | 0.01 | |||
21 | B2 | 2208 | 2102 | 66.66 | |||
22 | B2 | 2191 | 2086 | 121.16 | |||
23 | B2 | 947 | 902 | 39.93 | |||
24 | B2 | 861 | 819 | 312.95 | |||
25 | B2 | 711 | 676 | 274.64 | |||
26 | B2 | 457 | 435 | 22.07 | |||
27 | B2 | 425 | 404 | 2.66 |
A | B | C |
---|---|---|
0.29248 | 0.06600 | 0.05711 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.932 |
Si2 | 0.000 | 1.941 | -0.436 |
Si3 | 0.000 | -1.941 | -0.436 |
H4 | 1.217 | 0.000 | 1.806 |
H5 | -1.217 | 0.000 | 1.806 |
H6 | 0.000 | 3.191 | 0.389 |
H7 | 0.000 | -3.191 | 0.389 |
H8 | 1.214 | 1.934 | -1.310 |
H9 | -1.214 | 1.934 | -1.310 |
H10 | -1.214 | -1.934 | -1.310 |
H11 | 1.214 | -1.934 | -1.310 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3747 | 2.3747 | 1.4982 | 1.4982 | 3.2364 | 3.2364 | 3.2004 | 3.2004 | 3.2004 | 3.2004 | Si2 | 2.3747 | 3.8828 | 3.2055 | 3.2055 | 1.4965 | 5.1977 | 1.4966 | 1.4966 | 4.1543 | 4.1543 | Si3 | 2.3747 | 3.8828 | 3.2055 | 3.2055 | 5.1977 | 1.4965 | 4.1543 | 4.1543 | 1.4966 | 1.4966 | H4 | 1.4982 | 3.2055 | 3.2055 | 2.4333 | 3.6972 | 3.6972 | 3.6680 | 4.4004 | 4.4004 | 3.6680 | H5 | 1.4982 | 3.2055 | 3.2055 | 2.4333 | 3.6972 | 3.6972 | 4.4004 | 3.6680 | 3.6680 | 4.4004 | H6 | 3.2364 | 1.4965 | 5.1977 | 3.6972 | 3.6972 | 6.3810 | 2.4372 | 2.4372 | 5.5336 | 5.5336 | H7 | 3.2364 | 5.1977 | 1.4965 | 3.6972 | 3.6972 | 6.3810 | 5.5336 | 5.5336 | 2.4372 | 2.4372 | H8 | 3.2004 | 1.4966 | 4.1543 | 3.6680 | 4.4004 | 2.4372 | 5.5336 | 2.4285 | 4.5671 | 3.8679 | H9 | 3.2004 | 1.4966 | 4.1543 | 4.4004 | 3.6680 | 2.4372 | 5.5336 | 2.4285 | 3.8679 | 4.5671 | H10 | 3.2004 | 4.1543 | 1.4966 | 4.4004 | 3.6680 | 5.5336 | 2.4372 | 4.5671 | 3.8679 | 2.4285 | H11 | 3.2004 | 4.1543 | 1.4966 | 3.6680 | 4.4004 | 5.5336 | 2.4372 | 3.8679 | 4.5671 | 2.4285 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.422 | S1 | S2 | H8 | 109.423 | |
S1 | S2 | H9 | 109.423 | S1 | S3 | H7 | 111.422 | |
S1 | S3 | H10 | 109.423 | S1 | S3 | H11 | 109.423 | |
S2 | S1 | S3 | 109.679 | S2 | S1 | H4 | 109.638 | |
S2 | S1 | H5 | 109.638 | S3 | S1 | H4 | 109.638 | |
S3 | S1 | H5 | 109.638 | H4 | S1 | H5 | 108.592 | |
H6 | S2 | H8 | 109.032 | H6 | S2 | H9 | 109.032 | |
H7 | S3 | H10 | 109.032 | H7 | S3 | H11 | 109.032 | |
H8 | S2 | H9 | 108.454 | H10 | S3 | H11 | 108.454 |