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 | -369.718289 |
Energy at 298.15K | -369.726295 |
Nuclear repulsion energy | 113.990475 |
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 | 3188 | 2962 | 16.07 | |||
2 | A1 | 3106 | 2886 | 5.28 | |||
3 | A1 | 2259 | 2099 | 127.73 | |||
4 | A1 | 1533 | 1425 | 5.56 | |||
5 | A1 | 1384 | 1286 | 18.18 | |||
6 | A1 | 1006 | 934 | 132.64 | |||
7 | A1 | 909 | 844 | 32.51 | |||
8 | A1 | 681 | 632 | 4.95 | |||
9 | A1 | 214 | 199 | 1.43 | |||
10 | A2 | 3183 | 2958 | 0.00 | |||
11 | A2 | 1525 | 1417 | 0.00 | |||
12 | A2 | 932 | 866 | 0.00 | |||
13 | A2 | 613 | 570 | 0.00 | |||
14 | A2 | 151 | 140 | 0.00 | |||
15 | B1 | 3185 | 2959 | 27.88 | |||
16 | B1 | 2251 | 2091 | 179.01 | |||
17 | B1 | 1538 | 1429 | 14.52 | |||
18 | B1 | 935 | 869 | 90.54 | |||
19 | B1 | 483 | 448 | 16.36 | |||
20 | B1 | 167 | 155 | 0.00 | |||
21 | B2 | 3188 | 2962 | 9.45 | |||
22 | B2 | 3105 | 2885 | 9.27 | |||
23 | B2 | 1527 | 1419 | 3.26 | |||
24 | B2 | 1377 | 1279 | 44.59 | |||
25 | B2 | 973 | 904 | 272.71 | |||
26 | B2 | 753 | 700 | 13.62 | |||
27 | B2 | 678 | 630 | 16.41 |
A | B | C |
---|---|---|
0.55728 | 0.19636 | 0.16199 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.551 |
H2 | -1.199 | 0.000 | 1.428 |
H3 | 1.199 | 0.000 | 1.428 |
C4 | 0.000 | 1.549 | -0.512 |
C5 | 0.000 | -1.549 | -0.512 |
H6 | 0.000 | 2.452 | 0.099 |
H7 | 0.000 | -2.452 | 0.099 |
H8 | 0.880 | 1.588 | -1.155 |
H9 | -0.880 | 1.588 | -1.155 |
H10 | -0.880 | -1.588 | -1.155 |
H11 | 0.880 | -1.588 | -1.155 |
Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 1.4855 | 1.4855 | 1.8778 | 1.8778 | 2.4934 | 2.4934 | 2.4911 | 2.4911 | 2.4911 | 2.4911 | H2 | 1.4855 | 2.3981 | 2.7560 | 2.7560 | 3.0358 | 3.0358 | 3.6761 | 3.0486 | 3.0486 | 3.6761 | H3 | 1.4855 | 2.3981 | 2.7560 | 2.7560 | 3.0358 | 3.0358 | 3.0486 | 3.6761 | 3.6761 | 3.0486 | C4 | 1.8778 | 2.7560 | 2.7560 | 3.0970 | 1.0905 | 4.0469 | 1.0909 | 1.0909 | 3.3204 | 3.3204 | C5 | 1.8778 | 2.7560 | 2.7560 | 3.0970 | 4.0469 | 1.0905 | 3.3204 | 3.3204 | 1.0909 | 1.0909 | H6 | 2.4934 | 3.0358 | 3.0358 | 1.0905 | 4.0469 | 4.9042 | 1.7590 | 1.7590 | 4.3206 | 4.3206 | H7 | 2.4934 | 3.0358 | 3.0358 | 4.0469 | 1.0905 | 4.9042 | 4.3206 | 4.3206 | 1.7590 | 1.7590 | H8 | 2.4911 | 3.6761 | 3.0486 | 1.0909 | 3.3204 | 1.7590 | 4.3206 | 1.7598 | 3.6306 | 3.1756 | H9 | 2.4911 | 3.0486 | 3.6761 | 1.0909 | 3.3204 | 1.7590 | 4.3206 | 1.7598 | 3.1756 | 3.6306 | H10 | 2.4911 | 3.0486 | 3.6761 | 3.3204 | 1.0909 | 4.3206 | 1.7590 | 3.6306 | 3.1756 | 1.7598 | H11 | 2.4911 | 3.6761 | 3.0486 | 3.3204 | 1.0909 | 4.3206 | 1.7590 | 3.1756 | 3.6306 | 1.7598 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C4 | H6 | 111.509 | Si1 | C4 | H8 | 111.313 | |
Si1 | C4 | H9 | 111.313 | Si1 | C5 | H7 | 111.509 | |
Si1 | C5 | H10 | 111.313 | Si1 | C5 | H11 | 111.313 | |
H2 | Si1 | H3 | 107.640 | H2 | Si1 | C4 | 109.507 | |
H2 | Si1 | C5 | 109.507 | H3 | Si1 | C4 | 109.507 | |
H3 | Si1 | C5 | 109.507 | C4 | Si1 | C5 | 111.104 | |
H6 | C4 | H8 | 107.485 | H6 | C4 | H9 | 107.485 | |
H7 | C5 | H10 | 107.485 | H7 | C5 | H11 | 107.485 | |
H8 | C4 | H9 | 107.526 | H10 | C5 | H11 | 107.526 |