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 | TD | 1A1 |
hartrees | |
---|---|
Energy at 0K | -448.112808 |
Energy at 298.15K | -448.124159 |
HF Energy | -447.412370 |
Nuclear repulsion energy | 244.286677 |
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 | 3038 | 2923 | ||||
2 | A1 | 1367 | 1315 | ||||
3 | A1 | 590 | 568 | ||||
4 | A2 | 142 | 137 | ||||
5 | E | 3117 | 2999 | ||||
5 | E | 3117 | 2999 | ||||
6 | E | 1502 | 1445 | ||||
6 | E | 1502 | 1445 | ||||
7 | E | 870 | 837 | ||||
7 | E | 870 | 837 | ||||
8 | E | 181 | 175 | ||||
8 | E | 178 | 172 | ||||
9 | T1 | 3117 | 2999 | ||||
9 | T1 | 3117 | 2999 | ||||
9 | T1 | 3117 | 2999 | ||||
10 | T1 | 1499 | 1442 | ||||
10 | T1 | 1499 | 1442 | ||||
10 | T1 | 1499 | 1442 | ||||
11 | T1 | 720 | 693 | ||||
11 | T1 | 720 | 692 | ||||
11 | T1 | 719 | 692 | ||||
12 | T1 | 169 | 162 | ||||
12 | T1 | 169 | 162 | ||||
12 | T1 | 168 | 162 | ||||
13 | T2 | 3119 | 3001 | ||||
13 | T2 | 3119 | 3001 | ||||
13 | T2 | 3119 | 3001 | ||||
14 | T2 | 3037 | 2922 | ||||
14 | T2 | 3037 | 2921 | ||||
14 | T2 | 3036 | 2921 | ||||
15 | T2 | 1518 | 1461 | ||||
15 | T2 | 1518 | 1461 | ||||
15 | T2 | 1518 | 1461 | ||||
16 | T2 | 1354 | 1303 | ||||
16 | T2 | 1354 | 1302 | ||||
16 | T2 | 1354 | 1302 | ||||
17 | T2 | 930 | 895 | ||||
17 | T2 | 930 | 895 | ||||
17 | T2 | 930 | 895 | ||||
18 | T2 | 711 | 684 | ||||
18 | T2 | 711 | 684 | ||||
18 | T2 | 710 | 683 | ||||
19 | T2 | 229 | 220 | ||||
19 | T2 | 229 | 220 | ||||
19 | T2 | 228 | 220 |
A | B | C |
---|---|---|
0.10182 | 0.10182 | 0.10182 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.000 |
C2 | 1.093 | 1.093 | 1.093 |
C3 | -1.093 | -1.093 | 1.093 |
C4 | -1.093 | 1.093 | -1.093 |
C5 | 1.093 | -1.093 | -1.093 |
H6 | 1.742 | 0.488 | 1.742 |
H7 | 1.742 | 1.742 | 0.488 |
H8 | 0.488 | 1.742 | 1.742 |
H9 | -1.742 | -1.742 | 0.488 |
H10 | -0.488 | -1.742 | 1.742 |
H11 | -1.742 | -0.488 | 1.742 |
H12 | -1.742 | 0.488 | -1.742 |
H13 | -1.742 | 1.742 | -0.488 |
H14 | -0.488 | 1.742 | -1.742 |
H15 | 1.742 | -1.742 | -0.488 |
H16 | 0.488 | -1.742 | -1.742 |
H17 | 1.742 | -0.488 | -1.742 |
Si1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 1.8932 | 1.8932 | 1.8932 | 1.8932 | 2.5117 | 2.5117 | 2.5117 | 2.5117 | 2.5117 | 2.5117 | 2.5117 | 2.5117 | 2.5117 | 2.5117 | 2.5117 | 2.5117 | C2 | 1.8932 | 3.0915 | 3.0915 | 3.0915 | 1.0996 | 1.0996 | 1.0996 | 4.0550 | 3.3105 | 3.3105 | 4.0550 | 3.3105 | 3.3105 | 3.3105 | 4.0550 | 3.3105 | C3 | 1.8932 | 3.0915 | 3.0915 | 3.0915 | 3.3105 | 4.0550 | 3.3105 | 1.0996 | 1.0996 | 1.0996 | 3.3105 | 3.3105 | 4.0550 | 3.3105 | 3.3105 | 4.0550 | C4 | 1.8932 | 3.0915 | 3.0915 | 3.0915 | 4.0550 | 3.3105 | 3.3105 | 3.3105 | 4.0550 | 3.3105 | 1.0996 | 1.0996 | 1.0996 | 4.0550 | 3.3105 | 3.3105 | C5 | 1.8932 | 3.0915 | 3.0915 | 3.0915 | 3.3105 | 3.3105 | 4.0550 | 3.3105 | 3.3105 | 4.0550 | 3.3105 | 4.0550 | 3.3105 | 1.0996 | 1.0996 | 1.0996 | H6 | 2.5117 | 1.0996 | 3.3105 | 4.0550 | 3.3105 | 1.7738 | 1.7738 | 4.3230 | 3.1540 | 3.6186 | 4.9278 | 4.3230 | 4.3230 | 3.1540 | 4.3230 | 3.6186 | H7 | 2.5117 | 1.0996 | 4.0550 | 3.3105 | 3.3105 | 1.7738 | 1.7738 | 4.9278 | 4.3230 | 4.3230 | 4.3230 | 3.6186 | 3.1540 | 3.6186 | 4.3230 | 3.1540 | H8 | 2.5117 | 1.0996 | 3.3105 | 3.3105 | 4.0550 | 1.7738 | 1.7738 | 4.3230 | 3.6186 | 3.1540 | 4.3230 | 3.1540 | 3.6186 | 4.3230 | 4.9278 | 4.3230 | H9 | 2.5117 | 4.0550 | 1.0996 | 3.3105 | 3.3105 | 4.3230 | 4.9278 | 4.3230 | 1.7738 | 1.7738 | 3.1540 | 3.6186 | 4.3230 | 3.6186 | 3.1540 | 4.3230 | H10 | 2.5117 | 3.3105 | 1.0996 | 4.0550 | 3.3105 | 3.1540 | 4.3230 | 3.6186 | 1.7738 | 1.7738 | 4.3230 | 4.3230 | 4.9278 | 3.1540 | 3.6186 | 4.3230 | H11 | 2.5117 | 3.3105 | 1.0996 | 3.3105 | 4.0550 | 3.6186 | 4.3230 | 3.1540 | 1.7738 | 1.7738 | 3.6186 | 3.1540 | 4.3230 | 4.3230 | 4.3230 | 4.9278 | H12 | 2.5117 | 4.0550 | 3.3105 | 1.0996 | 3.3105 | 4.9278 | 4.3230 | 4.3230 | 3.1540 | 4.3230 | 3.6186 | 1.7738 | 1.7738 | 4.3230 | 3.1540 | 3.6186 | H13 | 2.5117 | 3.3105 | 3.3105 | 1.0996 | 4.0550 | 4.3230 | 3.6186 | 3.1540 | 3.6186 | 4.3230 | 3.1540 | 1.7738 | 1.7738 | 4.9278 | 4.3230 | 4.3230 | H14 | 2.5117 | 3.3105 | 4.0550 | 1.0996 | 3.3105 | 4.3230 | 3.1540 | 3.6186 | 4.3230 | 4.9278 | 4.3230 | 1.7738 | 1.7738 | 4.3230 | 3.6186 | 3.1540 | H15 | 2.5117 | 3.3105 | 3.3105 | 4.0550 | 1.0996 | 3.1540 | 3.6186 | 4.3230 | 3.6186 | 3.1540 | 4.3230 | 4.3230 | 4.9278 | 4.3230 | 1.7738 | 1.7738 | H16 | 2.5117 | 4.0550 | 3.3105 | 3.3105 | 1.0996 | 4.3230 | 4.3230 | 4.9278 | 3.1540 | 3.6186 | 4.3230 | 3.1540 | 4.3230 | 3.6186 | 1.7738 | 1.7738 | H17 | 2.5117 | 3.3105 | 4.0550 | 3.3105 | 1.0996 | 3.6186 | 3.1540 | 4.3230 | 4.3230 | 4.3230 | 4.9278 | 3.6186 | 4.3230 | 3.1540 | 1.7738 | 1.7738 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 111.350 | Si1 | C2 | H7 | 111.350 | |
Si1 | C2 | H8 | 111.350 | Si1 | C3 | H9 | 111.350 | |
Si1 | C3 | H10 | 111.350 | Si1 | C3 | H11 | 111.350 | |
Si1 | C4 | H12 | 111.350 | Si1 | C4 | H13 | 111.350 | |
Si1 | C4 | H14 | 111.350 | Si1 | C5 | H15 | 111.350 | |
Si1 | C5 | H16 | 111.350 | Si1 | C5 | H17 | 111.350 | |
C2 | Si1 | C3 | 109.471 | C2 | Si1 | C4 | 109.471 | |
C2 | Si1 | C5 | 109.471 | C3 | Si1 | C4 | 109.471 | |
C3 | Si1 | C5 | 109.471 | C4 | Si1 | C5 | 109.471 | |
H6 | C2 | H7 | 107.529 | H6 | C2 | H8 | 107.529 | |
H7 | C2 | H8 | 107.529 | H9 | C3 | H10 | 107.529 | |
H9 | C3 | H11 | 107.529 | H10 | C3 | H11 | 107.529 | |
H12 | C4 | H13 | 107.529 | H12 | C4 | H14 | 107.529 | |
H13 | C4 | H14 | 107.529 | H15 | C5 | H16 | 107.529 | |
H15 | C5 | H17 | 107.529 | H16 | C5 | H17 | 107.529 |