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 | -872.063082 |
Energy at 298.15K | -872.070928 |
HF Energy | -871.442707 |
Nuclear repulsion energy | 193.031894 |
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 | 2269 | 2149 | 143.77 | |||
2 | A1 | 2262 | 2142 | 27.41 | |||
3 | A1 | 2238 | 2119 | 77.95 | |||
4 | A1 | 984 | 932 | 78.76 | |||
5 | A1 | 961 | 910 | 21.63 | |||
6 | A1 | 926 | 877 | 212.15 | |||
7 | A1 | 598 | 566 | 9.43 | |||
8 | A1 | 401 | 380 | 0.84 | |||
9 | A1 | 102 | 96 | 1.84 | |||
10 | A2 | 2265 | 2145 | 0.00 | |||
11 | A2 | 974 | 923 | 0.00 | |||
12 | A2 | 742 | 703 | 0.00 | |||
13 | A2 | 446 | 422 | 0.00 | |||
14 | A2 | 86 | 81 | 0.00 | |||
15 | B1 | 2269 | 2149 | 260.54 | |||
16 | B1 | 2245 | 2126 | 33.29 | |||
17 | B1 | 978 | 927 | 92.48 | |||
18 | B1 | 628 | 595 | 13.39 | |||
19 | B1 | 337 | 319 | 28.57 | |||
20 | B1 | 108 | 102 | 0.13 | |||
21 | B2 | 2267 | 2147 | 95.24 | |||
22 | B2 | 2257 | 2138 | 93.42 | |||
23 | B2 | 975 | 924 | 37.72 | |||
24 | B2 | 919 | 871 | 352.90 | |||
25 | B2 | 759 | 719 | 330.34 | |||
26 | B2 | 482 | 457 | 11.42 | |||
27 | B2 | 460 | 436 | 20.78 |
A | B | C |
---|---|---|
0.31018 | 0.06654 | 0.05810 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.894 |
Si2 | 0.000 | 1.933 | -0.420 |
Si3 | 0.000 | -1.933 | -0.420 |
H4 | 1.202 | 0.000 | 1.769 |
H5 | -1.202 | 0.000 | 1.769 |
H6 | 0.000 | 3.150 | 0.427 |
H7 | 0.000 | -3.150 | 0.427 |
H8 | 1.204 | 1.956 | -1.287 |
H9 | -1.204 | 1.956 | -1.287 |
H10 | -1.204 | -1.956 | -1.287 |
H11 | 1.204 | -1.956 | -1.287 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3378 | 2.3378 | 1.4866 | 1.4866 | 3.1847 | 3.1847 | 3.1673 | 3.1673 | 3.1673 | 3.1673 | Si2 | 2.3378 | 3.8667 | 3.1582 | 3.1582 | 1.4831 | 5.1538 | 1.4835 | 1.4835 | 4.1627 | 4.1627 | Si3 | 2.3378 | 3.8667 | 3.1582 | 3.1582 | 5.1538 | 1.4831 | 4.1627 | 4.1627 | 1.4835 | 1.4835 | H4 | 1.4866 | 3.1582 | 3.1582 | 2.4048 | 3.6289 | 3.6289 | 3.6276 | 4.3532 | 4.3532 | 3.6276 | H5 | 1.4866 | 3.1582 | 3.1582 | 2.4048 | 3.6289 | 3.6289 | 4.3532 | 3.6276 | 3.6276 | 4.3532 | H6 | 3.1847 | 1.4831 | 5.1538 | 3.6289 | 3.6289 | 6.3006 | 2.4111 | 2.4111 | 5.5193 | 5.5193 | H7 | 3.1847 | 5.1538 | 1.4831 | 3.6289 | 3.6289 | 6.3006 | 5.5193 | 5.5193 | 2.4111 | 2.4111 | H8 | 3.1673 | 1.4835 | 4.1627 | 3.6276 | 4.3532 | 2.4111 | 5.5193 | 2.4081 | 4.5940 | 3.9123 | H9 | 3.1673 | 1.4835 | 4.1627 | 4.3532 | 3.6276 | 2.4111 | 5.5193 | 2.4081 | 3.9123 | 4.5940 | H10 | 3.1673 | 4.1627 | 1.4835 | 4.3532 | 3.6276 | 5.5193 | 2.4111 | 4.5940 | 3.9123 | 2.4081 | H11 | 3.1673 | 4.1627 | 1.4835 | 3.6276 | 4.3532 | 5.5193 | 2.4111 | 3.9123 | 4.5940 | 2.4081 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 110.934 | S1 | S2 | H8 | 109.941 | |
S1 | S2 | H9 | 109.941 | S1 | S3 | H7 | 110.934 | |
S1 | S3 | H10 | 109.941 | S1 | S3 | H11 | 109.941 | |
S2 | S1 | S3 | 111.579 | S2 | S1 | H4 | 109.308 | |
S2 | S1 | H5 | 109.308 | S3 | S1 | H4 | 109.308 | |
S3 | S1 | H5 | 109.308 | H4 | S1 | H5 | 107.959 | |
H6 | S2 | H8 | 108.732 | H6 | S2 | H9 | 108.732 | |
H7 | S3 | H10 | 108.732 | H7 | S3 | H11 | 108.732 | |
H8 | S2 | H9 | 108.508 | H10 | S3 | H11 | 108.508 |