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 | -867.026977 |
Energy at 298.15K | -867.034433 |
HF Energy | -866.798193 |
Nuclear repulsion energy | 188.925383 |
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 | 2150 | 2091 | 114.64 | |||
2 | A1 | 2138 | 2079 | 3.32 | |||
3 | A1 | 2126 | 2067 | 68.93 | |||
4 | A1 | 931 | 905 | 74.42 | |||
5 | A1 | 902 | 877 | 0.30 | |||
6 | A1 | 864 | 840 | 195.52 | |||
7 | A1 | 559 | 544 | 9.33 | |||
8 | A1 | 352 | 342 | 0.17 | |||
9 | A1 | 101 | 98 | 1.29 | |||
10 | A2 | 2147 | 2088 | 0.00 | |||
11 | A2 | 924 | 899 | 0.00 | |||
12 | A2 | 710 | 690 | 0.00 | |||
13 | A2 | 433 | 421 | 0.00 | |||
14 | A2 | 79 | 76 | 0.00 | |||
15 | B1 | 2152 | 2093 | 204.24 | |||
16 | B1 | 2140 | 2081 | 1.43 | |||
17 | B1 | 928 | 902 | 81.13 | |||
18 | B1 | 586 | 570 | 10.65 | |||
19 | B1 | 299 | 291 | 19.02 | |||
20 | B1 | 92 | 89 | 0.00 | |||
21 | B2 | 2149 | 2090 | 53.65 | |||
22 | B2 | 2133 | 2074 | 100.04 | |||
23 | B2 | 926 | 900 | 36.55 | |||
24 | B2 | 854 | 830 | 299.77 | |||
25 | B2 | 706 | 686 | 270.43 | |||
26 | B2 | 449 | 436 | 24.03 | |||
27 | B2 | 411 | 399 | 1.24 |
A | B | C |
---|---|---|
0.28570 | 0.06470 | 0.05594 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.945 |
Si2 | 0.000 | 1.961 | -0.441 |
Si3 | 0.000 | -1.961 | -0.441 |
H4 | 1.231 | 0.000 | 1.821 |
H5 | -1.231 | 0.000 | 1.821 |
H6 | 0.000 | 3.220 | 0.391 |
H7 | 0.000 | -3.220 | 0.391 |
H8 | 1.226 | 1.946 | -1.322 |
H9 | -1.226 | 1.946 | -1.322 |
H10 | -1.226 | -1.946 | -1.322 |
H11 | 1.226 | -1.946 | -1.322 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.4018 | 2.4018 | 1.5105 | 1.5105 | 3.2672 | 3.2672 | 3.2288 | 3.2288 | 3.2288 | 3.2288 | Si2 | 2.4018 | 3.9229 | 3.2371 | 3.2371 | 1.5088 | 5.2478 | 1.5091 | 1.5091 | 4.1886 | 4.1886 | Si3 | 2.4018 | 3.9229 | 3.2371 | 3.2371 | 5.2478 | 1.5088 | 4.1886 | 4.1886 | 1.5091 | 1.5091 | H4 | 1.5105 | 3.2371 | 3.2371 | 2.4611 | 3.7319 | 3.7319 | 3.6960 | 4.4378 | 4.4378 | 3.6960 | H5 | 1.5105 | 3.2371 | 3.2371 | 2.4611 | 3.7319 | 3.7319 | 4.4378 | 3.6960 | 3.6960 | 4.4378 | H6 | 3.2672 | 1.5088 | 5.2478 | 3.7319 | 3.7319 | 6.4399 | 2.4614 | 2.4614 | 5.5786 | 5.5786 | H7 | 3.2672 | 5.2478 | 1.5088 | 3.7319 | 3.7319 | 6.4399 | 5.5786 | 5.5786 | 2.4614 | 2.4614 | H8 | 3.2288 | 1.5091 | 4.1886 | 3.6960 | 4.4378 | 2.4614 | 5.5786 | 2.4516 | 4.5995 | 3.8917 | H9 | 3.2288 | 1.5091 | 4.1886 | 4.4378 | 3.6960 | 2.4614 | 5.5786 | 2.4516 | 3.8917 | 4.5995 | H10 | 3.2288 | 4.1886 | 1.5091 | 4.4378 | 3.6960 | 5.5786 | 2.4614 | 4.5995 | 3.8917 | 2.4516 | H11 | 3.2288 | 4.1886 | 1.5091 | 3.6960 | 4.4378 | 5.5786 | 2.4614 | 3.8917 | 4.5995 | 2.4516 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.272 | S1 | S2 | H8 | 109.157 | |
S1 | S2 | H9 | 109.157 | S1 | S3 | H7 | 111.272 | |
S1 | S3 | H10 | 109.157 | S1 | S3 | H11 | 109.157 | |
S2 | S1 | S3 | 109.503 | S2 | S1 | H4 | 109.554 | |
S2 | S1 | H5 | 109.554 | S3 | S1 | H4 | 109.554 | |
S3 | S1 | H5 | 109.554 | H4 | S1 | H5 | 109.110 | |
H6 | S2 | H8 | 109.289 | H6 | S2 | H9 | 109.289 | |
H7 | S3 | H10 | 109.289 | H7 | S3 | H11 | 109.289 | |
H8 | S2 | H9 | 108.633 | H10 | S3 | H11 | 108.633 |