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 | -871.887326 |
Energy at 298.15K | -871.895074 |
HF Energy | -871.414977 |
Nuclear repulsion energy | 193.187487 |
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 | 2304 | 2304 | 116.88 | |||
2 | A1 | 2293 | 2293 | 12.22 | |||
3 | A1 | 2274 | 2274 | 61.76 | |||
4 | A1 | 987 | 987 | 69.27 | |||
5 | A1 | 961 | 961 | 1.13 | |||
6 | A1 | 923 | 923 | 188.74 | |||
7 | A1 | 583 | 583 | 5.36 | |||
8 | A1 | 401 | 401 | 0.47 | |||
9 | A1 | 97 | 97 | 1.29 | |||
10 | A2 | 2301 | 2301 | 0.00 | |||
11 | A2 | 979 | 979 | 0.00 | |||
12 | A2 | 728 | 728 | 0.00 | |||
13 | A2 | 427 | 427 | 0.00 | |||
14 | A2 | 84 | 84 | 0.00 | |||
15 | B1 | 2305 | 2305 | 194.08 | |||
16 | B1 | 2284 | 2284 | 22.57 | |||
17 | B1 | 983 | 983 | 74.27 | |||
18 | B1 | 614 | 614 | 8.69 | |||
19 | B1 | 318 | 318 | 17.46 | |||
20 | B1 | 102 | 102 | 0.03 | |||
21 | B2 | 2302 | 2302 | 56.85 | |||
22 | B2 | 2289 | 2289 | 95.96 | |||
23 | B2 | 979 | 979 | 36.23 | |||
24 | B2 | 909 | 909 | 318.30 | |||
25 | B2 | 741 | 741 | 270.44 | |||
26 | B2 | 479 | 479 | 5.46 | |||
27 | B2 | 446 | 446 | 18.11 |
A | B | C |
---|---|---|
0.30563 | 0.06701 | 0.05826 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.907 |
Si2 | 0.000 | 1.927 | -0.425 |
Si3 | 0.000 | -1.927 | -0.425 |
H4 | 1.198 | 0.000 | 1.775 |
H5 | -1.198 | 0.000 | 1.775 |
H6 | 0.000 | 3.147 | 0.406 |
H7 | 0.000 | -3.147 | 0.406 |
H8 | 1.199 | 1.940 | -1.288 |
H9 | -1.199 | 1.940 | -1.288 |
H10 | -1.199 | -1.940 | -1.288 |
H11 | 1.199 | -1.940 | -1.288 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3423 | 2.3423 | 1.4795 | 1.4795 | 3.1870 | 3.1870 | 3.1649 | 3.1649 | 3.1649 | 3.1649 | Si2 | 2.3423 | 3.8538 | 3.1606 | 3.1606 | 1.4768 | 5.1420 | 1.4769 | 1.4769 | 4.1396 | 4.1396 | Si3 | 2.3423 | 3.8538 | 3.1606 | 3.1606 | 5.1420 | 1.4768 | 4.1396 | 4.1396 | 1.4769 | 1.4769 | H4 | 1.4795 | 3.1606 | 3.1606 | 2.3951 | 3.6352 | 3.6352 | 3.6258 | 4.3462 | 4.3462 | 3.6258 | H5 | 1.4795 | 3.1606 | 3.1606 | 2.3951 | 3.6352 | 3.6352 | 4.3462 | 3.6258 | 3.6258 | 4.3462 | H6 | 3.1870 | 1.4768 | 5.1420 | 3.6352 | 3.6352 | 6.2949 | 2.4008 | 2.4008 | 5.4947 | 5.4947 | H7 | 3.1870 | 5.1420 | 1.4768 | 3.6352 | 3.6352 | 6.2949 | 5.4947 | 5.4947 | 2.4008 | 2.4008 | H8 | 3.1649 | 1.4769 | 4.1396 | 3.6258 | 4.3462 | 2.4008 | 5.4947 | 2.3978 | 4.5616 | 3.8805 | H9 | 3.1649 | 1.4769 | 4.1396 | 4.3462 | 3.6258 | 2.4008 | 5.4947 | 2.3978 | 3.8805 | 4.5616 | H10 | 3.1649 | 4.1396 | 1.4769 | 4.3462 | 3.6258 | 5.4947 | 2.4008 | 4.5616 | 3.8805 | 2.3978 | H11 | 3.1649 | 4.1396 | 1.4769 | 3.6258 | 4.3462 | 5.4947 | 2.4008 | 3.8805 | 4.5616 | 2.3978 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.089 | S1 | S2 | H8 | 109.844 | |
S1 | S2 | H9 | 109.844 | S1 | S3 | H7 | 111.089 | |
S1 | S3 | H10 | 109.844 | S1 | S3 | H11 | 109.844 | |
S2 | S1 | S3 | 110.700 | S2 | S1 | H4 | 109.503 | |
S2 | S1 | H5 | 109.503 | S3 | S1 | H4 | 109.503 | |
S3 | S1 | H5 | 109.503 | H4 | S1 | H5 | 108.084 | |
H6 | S2 | H8 | 108.738 | H6 | S2 | H9 | 108.738 | |
H7 | S3 | H10 | 108.738 | H7 | S3 | H11 | 108.738 | |
H8 | S2 | H9 | 108.534 | H10 | S3 | H11 | 108.534 |