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 | -445.046609 |
Energy at 298.15K | -445.058248 |
Nuclear repulsion energy | 242.567761 |
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 | 3178 | 2878 | 0.00 | |||
2 | A1 | 1477 | 1338 | 0.00 | |||
3 | A1 | 596 | 539 | 0.00 | |||
4 | A2 | 128 | 116 | 0.00 | |||
5 | E | 3244 | 2937 | 0.00 | |||
5 | E | 3244 | 2937 | 0.00 | |||
6 | E | 1628 | 1474 | 0.00 | |||
6 | E | 1628 | 1474 | 0.00 | |||
7 | E | 948 | 859 | 0.00 | |||
7 | E | 948 | 859 | 0.00 | |||
8 | E | 193 | 175 | 0.00 | |||
8 | E | 193 | 175 | 0.00 | |||
9 | T1 | 3244 | 2938 | 0.00 | |||
9 | T1 | 3244 | 2938 | 0.00 | |||
9 | T1 | 3244 | 2938 | 0.00 | |||
10 | T1 | 1624 | 1470 | 0.00 | |||
10 | T1 | 1624 | 1470 | 0.00 | |||
10 | T1 | 1624 | 1470 | 0.00 | |||
11 | T1 | 806 | 730 | 0.00 | |||
11 | T1 | 806 | 730 | 0.00 | |||
11 | T1 | 806 | 730 | 0.00 | |||
12 | T1 | 150 | 136 | 0.00 | |||
12 | T1 | 150 | 136 | 0.00 | |||
12 | T1 | 150 | 136 | 0.00 | |||
13 | T2 | 3247 | 2940 | 44.43 | |||
13 | T2 | 3247 | 2940 | 44.43 | |||
13 | T2 | 3247 | 2940 | 44.43 | |||
14 | T2 | 3176 | 2876 | 12.16 | |||
14 | T2 | 3176 | 2876 | 12.16 | |||
14 | T2 | 3176 | 2876 | 12.16 | |||
15 | T2 | 1642 | 1487 | 14.56 | |||
15 | T2 | 1642 | 1487 | 14.56 | |||
15 | T2 | 1642 | 1487 | 14.56 | |||
16 | T2 | 1464 | 1326 | 54.07 | |||
16 | T2 | 1464 | 1326 | 54.07 | |||
16 | T2 | 1464 | 1326 | 54.07 | |||
17 | T2 | 1005 | 910 | 163.00 | |||
17 | T2 | 1005 | 910 | 163.00 | |||
17 | T2 | 1005 | 910 | 163.00 | |||
18 | T2 | 734 | 664 | 20.86 | |||
18 | T2 | 734 | 664 | 20.86 | |||
18 | T2 | 734 | 664 | 20.86 | |||
19 | T2 | 240 | 218 | 6.40 | |||
19 | T2 | 240 | 218 | 6.40 | |||
19 | T2 | 240 | 218 | 6.40 |
A | B | C |
---|---|---|
0.09973 | 0.09973 | 0.09973 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.000 |
C2 | 1.108 | 1.108 | 1.108 |
C3 | -1.108 | -1.108 | 1.108 |
C4 | -1.108 | 1.108 | -1.108 |
C5 | 1.108 | -1.108 | -1.108 |
H6 | 1.746 | 0.504 | 1.746 |
H7 | 1.746 | 1.746 | 0.504 |
H8 | 0.504 | 1.746 | 1.746 |
H9 | -1.746 | -1.746 | 0.504 |
H10 | -0.504 | -1.746 | 1.746 |
H11 | -1.746 | -0.504 | 1.746 |
H12 | -1.746 | 0.504 | -1.746 |
H13 | -1.746 | 1.746 | -0.504 |
H14 | -0.504 | 1.746 | -1.746 |
H15 | 1.746 | -1.746 | -0.504 |
H16 | 0.504 | -1.746 | -1.746 |
H17 | 1.746 | -0.504 | -1.746 |
Si1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 1.9187 | 1.9187 | 1.9187 | 1.9187 | 2.5208 | 2.5208 | 2.5208 | 2.5208 | 2.5208 | 2.5208 | 2.5208 | 2.5208 | 2.5208 | 2.5208 | 2.5208 | 2.5208 | C2 | 1.9187 | 3.1331 | 3.1331 | 3.1331 | 1.0865 | 1.0865 | 1.0865 | 4.0814 | 3.3395 | 3.3395 | 4.0814 | 3.3395 | 3.3395 | 3.3395 | 4.0814 | 3.3395 | C3 | 1.9187 | 3.1331 | 3.1331 | 3.1331 | 3.3395 | 4.0814 | 3.3395 | 1.0865 | 1.0865 | 1.0865 | 3.3395 | 3.3395 | 4.0814 | 3.3395 | 3.3395 | 4.0814 | C4 | 1.9187 | 3.1331 | 3.1331 | 3.1331 | 4.0814 | 3.3395 | 3.3395 | 3.3395 | 4.0814 | 3.3395 | 1.0865 | 1.0865 | 1.0865 | 4.0814 | 3.3395 | 3.3395 | C5 | 1.9187 | 3.1331 | 3.1331 | 3.1331 | 3.3395 | 3.3395 | 4.0814 | 3.3395 | 3.3395 | 4.0814 | 3.3395 | 4.0814 | 3.3395 | 1.0865 | 1.0865 | 1.0865 | H6 | 2.5208 | 1.0865 | 3.3395 | 4.0814 | 3.3395 | 1.7571 | 1.7571 | 4.3370 | 3.1827 | 3.6355 | 4.9398 | 4.3370 | 4.3370 | 3.1827 | 4.3370 | 3.6355 | H7 | 2.5208 | 1.0865 | 4.0814 | 3.3395 | 3.3395 | 1.7571 | 1.7571 | 4.9398 | 4.3370 | 4.3370 | 4.3370 | 3.6355 | 3.1827 | 3.6355 | 4.3370 | 3.1827 | H8 | 2.5208 | 1.0865 | 3.3395 | 3.3395 | 4.0814 | 1.7571 | 1.7571 | 4.3370 | 3.6355 | 3.1827 | 4.3370 | 3.1827 | 3.6355 | 4.3370 | 4.9398 | 4.3370 | H9 | 2.5208 | 4.0814 | 1.0865 | 3.3395 | 3.3395 | 4.3370 | 4.9398 | 4.3370 | 1.7571 | 1.7571 | 3.1827 | 3.6355 | 4.3370 | 3.6355 | 3.1827 | 4.3370 | H10 | 2.5208 | 3.3395 | 1.0865 | 4.0814 | 3.3395 | 3.1827 | 4.3370 | 3.6355 | 1.7571 | 1.7571 | 4.3370 | 4.3370 | 4.9398 | 3.1827 | 3.6355 | 4.3370 | H11 | 2.5208 | 3.3395 | 1.0865 | 3.3395 | 4.0814 | 3.6355 | 4.3370 | 3.1827 | 1.7571 | 1.7571 | 3.6355 | 3.1827 | 4.3370 | 4.3370 | 4.3370 | 4.9398 | H12 | 2.5208 | 4.0814 | 3.3395 | 1.0865 | 3.3395 | 4.9398 | 4.3370 | 4.3370 | 3.1827 | 4.3370 | 3.6355 | 1.7571 | 1.7571 | 4.3370 | 3.1827 | 3.6355 | H13 | 2.5208 | 3.3395 | 3.3395 | 1.0865 | 4.0814 | 4.3370 | 3.6355 | 3.1827 | 3.6355 | 4.3370 | 3.1827 | 1.7571 | 1.7571 | 4.9398 | 4.3370 | 4.3370 | H14 | 2.5208 | 3.3395 | 4.0814 | 1.0865 | 3.3395 | 4.3370 | 3.1827 | 3.6355 | 4.3370 | 4.9398 | 4.3370 | 1.7571 | 1.7571 | 4.3370 | 3.6355 | 3.1827 | H15 | 2.5208 | 3.3395 | 3.3395 | 4.0814 | 1.0865 | 3.1827 | 3.6355 | 4.3370 | 3.6355 | 3.1827 | 4.3370 | 4.3370 | 4.9398 | 4.3370 | 1.7571 | 1.7571 | H16 | 2.5208 | 4.0814 | 3.3395 | 3.3395 | 1.0865 | 4.3370 | 4.3370 | 4.9398 | 3.1827 | 3.6355 | 4.3370 | 3.1827 | 4.3370 | 3.6355 | 1.7571 | 1.7571 | H17 | 2.5208 | 3.3395 | 4.0814 | 3.3395 | 1.0865 | 3.6355 | 3.1827 | 4.3370 | 4.3370 | 4.3370 | 4.9398 | 3.6355 | 4.3370 | 3.1827 | 1.7571 | 1.7571 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 110.981 | Si1 | C2 | H7 | 110.981 | |
Si1 | C2 | H8 | 110.981 | Si1 | C3 | H9 | 110.981 | |
Si1 | C3 | H10 | 110.981 | Si1 | C3 | H11 | 110.981 | |
Si1 | C4 | H12 | 110.981 | Si1 | C4 | H13 | 110.981 | |
Si1 | C4 | H14 | 110.981 | Si1 | C5 | H15 | 110.981 | |
Si1 | C5 | H16 | 110.981 | Si1 | C5 | H17 | 110.981 | |
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 | 107.921 | H6 | C2 | H8 | 107.921 | |
H7 | C2 | H8 | 107.921 | H9 | C3 | H10 | 107.921 | |
H9 | C3 | H11 | 107.921 | H10 | C3 | H11 | 107.921 | |
H12 | C4 | H13 | 107.921 | H12 | C4 | H14 | 107.921 | |
H13 | C4 | H14 | 107.921 | H15 | C5 | H16 | 107.921 | |
H15 | C5 | H17 | 107.921 | H16 | C5 | H17 | 107.921 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Si | 1.841 | |||
2 | C | -1.076 | |||
3 | C | -1.076 | |||
4 | C | -1.076 | |||
5 | C | -1.076 | |||
6 | H | 0.205 | |||
7 | H | 0.205 | |||
8 | H | 0.205 | |||
9 | H | 0.205 | |||
10 | H | 0.205 | |||
11 | H | 0.205 | |||
12 | H | 0.205 | |||
13 | H | 0.205 | |||
14 | H | 0.205 | |||
15 | H | 0.205 | |||
16 | H | 0.205 | |||
17 | H | 0.205 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.675 | 0.000 | 0.000 |
y | 0.000 | 8.675 | 0.000 |
z | 0.000 | 0.000 | 8.675 |
<r2> | 191.782 |
---|---|
(<r2>)1/2 | 13.849 |