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 | -449.227041 |
Energy at 298.15K | -449.238171 |
HF Energy | -449.227041 |
Nuclear repulsion energy | 244.915897 |
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 | 3024 | 2918 | 0.00 | |||
2 | A1 | 1306 | 1260 | 0.00 | |||
3 | A1 | 578 | 558 | 0.00 | |||
4 | A2 | 155 | 150 | 0.00 | |||
5 | E | 3097 | 2988 | 0.00 | |||
5 | E | 3097 | 2988 | 0.00 | |||
6 | E | 1471 | 1420 | 0.00 | |||
6 | E | 1471 | 1420 | 0.00 | |||
7 | E | 833 | 804 | 0.00 | |||
7 | E | 833 | 804 | 0.00 | |||
8 | E | 173 | 167 | 0.00 | |||
8 | E | 173 | 167 | 0.00 | |||
9 | T1 | 3097 | 2989 | 0.00 | |||
9 | T1 | 3097 | 2989 | 0.00 | |||
9 | T1 | 3097 | 2989 | 0.00 | |||
10 | T1 | 1470 | 1419 | 0.00 | |||
10 | T1 | 1470 | 1419 | 0.00 | |||
10 | T1 | 1470 | 1419 | 0.00 | |||
11 | T1 | 684 | 660 | 0.00 | |||
11 | T1 | 684 | 660 | 0.00 | |||
11 | T1 | 684 | 660 | 0.00 | |||
12 | T1 | 157 | 152 | 0.00 | |||
12 | T1 | 157 | 152 | 0.00 | |||
12 | T1 | 157 | 152 | 0.00 | |||
13 | T2 | 3101 | 2992 | 48.33 | |||
13 | T2 | 3101 | 2992 | 48.33 | |||
13 | T2 | 3101 | 2992 | 48.33 | |||
14 | T2 | 3021 | 2916 | 12.20 | |||
14 | T2 | 3021 | 2916 | 12.20 | |||
14 | T2 | 3021 | 2916 | 12.20 | |||
15 | T2 | 1486 | 1434 | 2.04 | |||
15 | T2 | 1486 | 1434 | 2.04 | |||
15 | T2 | 1486 | 1434 | 2.04 | |||
16 | T2 | 1298 | 1252 | 17.29 | |||
16 | T2 | 1298 | 1252 | 17.29 | |||
16 | T2 | 1298 | 1252 | 17.29 | |||
17 | T2 | 882 | 851 | 131.72 | |||
17 | T2 | 882 | 851 | 131.72 | |||
17 | T2 | 882 | 851 | 131.72 | |||
18 | T2 | 695 | 671 | 12.48 | |||
18 | T2 | 695 | 671 | 12.48 | |||
18 | T2 | 695 | 671 | 12.48 | |||
19 | T2 | 213 | 206 | 1.78 | |||
19 | T2 | 213 | 206 | 1.78 | |||
19 | T2 | 213 | 206 | 1.78 |
A | B | C |
---|---|---|
0.10234 | 0.10234 | 0.10234 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.000 |
C2 | 1.087 | 1.087 | 1.087 |
C3 | -1.087 | -1.087 | 1.087 |
C4 | -1.087 | 1.087 | -1.087 |
C5 | 1.087 | -1.087 | -1.087 |
H6 | 1.736 | 0.488 | 1.736 |
H7 | 1.736 | 1.736 | 0.488 |
H8 | 0.488 | 1.736 | 1.736 |
H9 | -1.736 | -1.736 | 0.488 |
H10 | -0.488 | -1.736 | 1.736 |
H11 | -1.736 | -0.488 | 1.736 |
H12 | -1.736 | 0.488 | -1.736 |
H13 | -1.736 | 1.736 | -0.488 |
H14 | -0.488 | 1.736 | -1.736 |
H15 | 1.736 | -1.736 | -0.488 |
H16 | 0.488 | -1.736 | -1.736 |
H17 | 1.736 | -0.488 | -1.736 |
Si1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 1.8831 | 1.8831 | 1.8831 | 1.8831 | 2.5031 | 2.5031 | 2.5031 | 2.5031 | 2.5031 | 2.5031 | 2.5031 | 2.5031 | 2.5031 | 2.5031 | 2.5031 | 2.5031 | C2 | 1.8831 | 3.0751 | 3.0751 | 3.0751 | 1.0961 | 1.0961 | 1.0961 | 4.0374 | 3.2972 | 3.2972 | 4.0374 | 3.2972 | 3.2972 | 3.2972 | 4.0374 | 3.2972 | C3 | 1.8831 | 3.0751 | 3.0751 | 3.0751 | 3.2972 | 4.0374 | 3.2972 | 1.0961 | 1.0961 | 1.0961 | 3.2972 | 3.2972 | 4.0374 | 3.2972 | 3.2972 | 4.0374 | C4 | 1.8831 | 3.0751 | 3.0751 | 3.0751 | 4.0374 | 3.2972 | 3.2972 | 3.2972 | 4.0374 | 3.2972 | 1.0961 | 1.0961 | 1.0961 | 4.0374 | 3.2972 | 3.2972 | C5 | 1.8831 | 3.0751 | 3.0751 | 3.0751 | 3.2972 | 3.2972 | 4.0374 | 3.2972 | 3.2972 | 4.0374 | 3.2972 | 4.0374 | 3.2972 | 1.0961 | 1.0961 | 1.0961 | H6 | 2.5031 | 1.0961 | 3.2972 | 4.0374 | 3.2972 | 1.7656 | 1.7656 | 4.3079 | 3.1446 | 3.6064 | 4.9102 | 4.3079 | 4.3079 | 3.1446 | 4.3079 | 3.6064 | H7 | 2.5031 | 1.0961 | 4.0374 | 3.2972 | 3.2972 | 1.7656 | 1.7656 | 4.9102 | 4.3079 | 4.3079 | 4.3079 | 3.6064 | 3.1446 | 3.6064 | 4.3079 | 3.1446 | H8 | 2.5031 | 1.0961 | 3.2972 | 3.2972 | 4.0374 | 1.7656 | 1.7656 | 4.3079 | 3.6064 | 3.1446 | 4.3079 | 3.1446 | 3.6064 | 4.3079 | 4.9102 | 4.3079 | H9 | 2.5031 | 4.0374 | 1.0961 | 3.2972 | 3.2972 | 4.3079 | 4.9102 | 4.3079 | 1.7656 | 1.7656 | 3.1446 | 3.6064 | 4.3079 | 3.6064 | 3.1446 | 4.3079 | H10 | 2.5031 | 3.2972 | 1.0961 | 4.0374 | 3.2972 | 3.1446 | 4.3079 | 3.6064 | 1.7656 | 1.7656 | 4.3079 | 4.3079 | 4.9102 | 3.1446 | 3.6064 | 4.3079 | H11 | 2.5031 | 3.2972 | 1.0961 | 3.2972 | 4.0374 | 3.6064 | 4.3079 | 3.1446 | 1.7656 | 1.7656 | 3.6064 | 3.1446 | 4.3079 | 4.3079 | 4.3079 | 4.9102 | H12 | 2.5031 | 4.0374 | 3.2972 | 1.0961 | 3.2972 | 4.9102 | 4.3079 | 4.3079 | 3.1446 | 4.3079 | 3.6064 | 1.7656 | 1.7656 | 4.3079 | 3.1446 | 3.6064 | H13 | 2.5031 | 3.2972 | 3.2972 | 1.0961 | 4.0374 | 4.3079 | 3.6064 | 3.1446 | 3.6064 | 4.3079 | 3.1446 | 1.7656 | 1.7656 | 4.9102 | 4.3079 | 4.3079 | H14 | 2.5031 | 3.2972 | 4.0374 | 1.0961 | 3.2972 | 4.3079 | 3.1446 | 3.6064 | 4.3079 | 4.9102 | 4.3079 | 1.7656 | 1.7656 | 4.3079 | 3.6064 | 3.1446 | H15 | 2.5031 | 3.2972 | 3.2972 | 4.0374 | 1.0961 | 3.1446 | 3.6064 | 4.3079 | 3.6064 | 3.1446 | 4.3079 | 4.3079 | 4.9102 | 4.3079 | 1.7656 | 1.7656 | H16 | 2.5031 | 4.0374 | 3.2972 | 3.2972 | 1.0961 | 4.3079 | 4.3079 | 4.9102 | 3.1446 | 3.6064 | 4.3079 | 3.1446 | 4.3079 | 3.6064 | 1.7656 | 1.7656 | H17 | 2.5031 | 3.2972 | 4.0374 | 3.2972 | 1.0961 | 3.6064 | 3.1446 | 4.3079 | 4.3079 | 4.3079 | 4.9102 | 3.6064 | 4.3079 | 3.1446 | 1.7656 | 1.7656 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 111.571 | Si1 | C2 | H7 | 111.571 | |
Si1 | C2 | H8 | 111.571 | Si1 | C3 | H9 | 111.571 | |
Si1 | C3 | H10 | 111.571 | Si1 | C3 | H11 | 111.571 | |
Si1 | C4 | H12 | 111.571 | Si1 | C4 | H13 | 111.571 | |
Si1 | C4 | H14 | 111.571 | Si1 | C5 | H15 | 111.571 | |
Si1 | C5 | H16 | 111.571 | Si1 | C5 | H17 | 111.571 | |
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 | 107.293 | H6 | C2 | H8 | 107.293 | |
H7 | C2 | H8 | 107.293 | H9 | C3 | H10 | 107.293 | |
H9 | C3 | H11 | 107.293 | H10 | C3 | H11 | 107.293 | |
H12 | C4 | H13 | 107.293 | H12 | C4 | H14 | 107.293 | |
H13 | C4 | H14 | 107.293 | H15 | C5 | H16 | 107.293 | |
H15 | C5 | H17 | 107.293 | H16 | C5 | H17 | 107.293 |