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 | -867.028796 |
Energy at 298.15K | -867.036242 |
HF Energy | -866.798132 |
Nuclear repulsion energy | 188.930506 |
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 | 2142 | 2076 | 119.03 | |||
2 | A1 | 2131 | 2065 | 4.05 | |||
3 | A1 | 2118 | 2053 | 71.05 | |||
4 | A1 | 928 | 899 | 74.67 | |||
5 | A1 | 899 | 872 | 0.01 | |||
6 | A1 | 862 | 836 | 196.40 | |||
7 | A1 | 558 | 541 | 9.37 | |||
8 | A1 | 351 | 341 | 0.17 | |||
9 | A1 | 101 | 97 | 1.31 | |||
10 | A2 | 2138 | 2073 | 0.00 | |||
11 | A2 | 920 | 892 | 0.00 | |||
12 | A2 | 708 | 686 | 0.00 | |||
13 | A2 | 432 | 419 | 0.00 | |||
14 | A2 | 79 | 77 | 0.00 | |||
15 | B1 | 2144 | 2078 | 212.75 | |||
16 | B1 | 2132 | 2066 | 1.42 | |||
17 | B1 | 924 | 896 | 81.04 | |||
18 | B1 | 585 | 567 | 10.67 | |||
19 | B1 | 299 | 290 | 19.15 | |||
20 | B1 | 92 | 89 | 0.00 | |||
21 | B2 | 2141 | 2075 | 56.42 | |||
22 | B2 | 2125 | 2060 | 102.77 | |||
23 | B2 | 922 | 894 | 35.93 | |||
24 | B2 | 852 | 826 | 299.83 | |||
25 | B2 | 704 | 683 | 276.27 | |||
26 | B2 | 448 | 434 | 24.02 | |||
27 | B2 | 410 | 397 | 1.28 |
A | B | C |
---|---|---|
0.28587 | 0.06470 | 0.05595 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.944 |
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 | 3.221 | 0.391 |
H7 | 0.000 | -3.221 | 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 | 2.4013 | 2.4013 | 1.5111 | 1.5111 | 3.2677 | 3.2677 | 3.2287 | 3.2287 | 3.2287 | 3.2287 | Si2 | 2.4013 | 3.9227 | 3.2369 | 3.2369 | 1.5094 | 5.2484 | 1.5097 | 1.5097 | 4.1886 | 4.1886 | Si3 | 2.4013 | 3.9227 | 3.2369 | 3.2369 | 5.2484 | 1.5094 | 4.1886 | 4.1886 | 1.5097 | 1.5097 | H4 | 1.5111 | 3.2369 | 3.2369 | 2.4620 | 3.7324 | 3.7324 | 3.6961 | 4.4383 | 4.4383 | 3.6961 | H5 | 1.5111 | 3.2369 | 3.2369 | 2.4620 | 3.7324 | 3.7324 | 4.4383 | 3.6961 | 3.6961 | 4.4383 | H6 | 3.2677 | 1.5094 | 5.2484 | 3.7324 | 3.7324 | 6.4412 | 2.4623 | 2.4623 | 5.5794 | 5.5794 | H7 | 3.2677 | 5.2484 | 1.5094 | 3.7324 | 3.7324 | 6.4412 | 5.5794 | 5.5794 | 2.4623 | 2.4623 | H8 | 3.2287 | 1.5097 | 4.1886 | 3.6961 | 4.4383 | 2.4623 | 5.5794 | 2.4522 | 4.5997 | 3.8916 | H9 | 3.2287 | 1.5097 | 4.1886 | 4.4383 | 3.6961 | 2.4623 | 5.5794 | 2.4522 | 3.8916 | 4.5997 | H10 | 3.2287 | 4.1886 | 1.5097 | 4.4383 | 3.6961 | 5.5794 | 2.4623 | 4.5997 | 3.8916 | 2.4522 | H11 | 3.2287 | 4.1886 | 1.5097 | 3.6961 | 4.4383 | 5.5794 | 2.4623 | 3.8916 | 4.5997 | 2.4522 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.304 | S1 | S2 | H8 | 109.156 | |
S1 | S2 | H9 | 109.156 | S1 | S3 | H7 | 111.304 | |
S1 | S3 | H10 | 109.156 | S1 | S3 | H11 | 109.156 | |
S2 | S1 | S3 | 109.532 | S2 | S1 | H4 | 109.548 | |
S2 | S1 | H5 | 109.548 | S3 | S1 | H4 | 109.548 | |
S3 | S1 | H5 | 109.548 | H4 | S1 | H5 | 109.104 | |
H6 | S2 | H8 | 109.285 | H6 | S2 | H9 | 109.285 | |
H7 | S3 | H10 | 109.285 | H7 | S3 | H11 | 109.285 | |
H8 | S2 | H9 | 108.610 | H10 | S3 | H11 | 108.610 |