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 | -446.700605 |
Energy at 298.15K | -446.711846 |
HF Energy | -446.700605 |
Nuclear repulsion energy |
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 | 2986 | 2935 | 0.00 | |||
2 | A1 | 1333 | 1311 | 0.00 | |||
3 | A1 | 551 | 541 | 0.00 | |||
4 | A2 | 158 | 155 | 0.00 | |||
5 | E | 3065 | 3013 | 0.00 | |||
5 | E | 3065 | 3013 | 0.00 | |||
6 | E | 1502 | 1476 | 0.00 | |||
6 | E | 1502 | 1476 | 0.00 | |||
7 | E | 883 | 868 | 0.00 | |||
7 | E | 883 | 868 | 0.00 | |||
8 | E | 175 | 172 | 0.00 | |||
8 | E | 175 | 172 | 0.00 | |||
9 | T1 | 3065 | 3013 | 0.00 | |||
9 | T1 | 3065 | 3013 | 0.00 | |||
9 | T1 | 3065 | 3013 | 0.00 | |||
10 | T1 | 1498 | 1473 | 0.00 | |||
10 | T1 | 1498 | 1473 | 0.00 | |||
10 | T1 | 1498 | 1473 | 0.00 | |||
11 | T1 | 754 | 741 | 0.00 | |||
11 | T1 | 754 | 741 | 0.00 | |||
11 | T1 | 754 | 741 | 0.00 | |||
12 | T1 | 154 | 151 | 0.00 | |||
12 | T1 | 154 | 151 | 0.00 | |||
12 | T1 | 154 | 151 | 0.00 | |||
13 | T2 | 3069 | 3017 | 48.95 | |||
13 | T2 | 3069 | 3017 | 48.95 | |||
13 | T2 | 3069 | 3017 | 48.95 | |||
14 | T2 | 2983 | 2933 | 14.68 | |||
14 | T2 | 2983 | 2933 | 14.68 | |||
14 | T2 | 2983 | 2933 | 14.68 | |||
15 | T2 | 1515 | 1489 | 9.08 | |||
15 | T2 | 1515 | 1489 | 9.08 | |||
15 | T2 | 1515 | 1489 | 9.08 | |||
16 | T2 | 1325 | 1303 | 31.93 | |||
16 | T2 | 1325 | 1303 | 31.93 | |||
16 | T2 | 1325 | 1303 | 31.93 | |||
17 | T2 | 931 | 915 | 141.90 | |||
17 | T2 | 931 | 915 | 141.90 | |||
17 | T2 | 931 | 915 | 141.90 | |||
18 | T2 | 691 | 679 | 11.62 | |||
18 | T2 | 691 | 679 | 11.62 | |||
18 | T2 | 691 | 679 | 11.62 | |||
19 | T2 | 207 | 204 | 2.83 | |||
19 | T2 | 207 | 204 | 2.83 | |||
19 | T2 | 207 | 204 | 2.83 |
A | B | C |
---|---|---|
0.09866 | 0.09866 | 0.09866 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.000 |
C2 | 1.113 | 1.113 | 1.113 |
C3 | -1.113 | -1.113 | 1.113 |
C4 | -1.113 | 1.113 | -1.113 |
C5 | 1.113 | -1.113 | -1.113 |
H6 | 1.759 | 0.496 | 1.759 |
H7 | 1.759 | 1.759 | 0.496 |
H8 | 0.496 | 1.759 | 1.759 |
H9 | -1.759 | -1.759 | 0.496 |
H10 | -0.496 | -1.759 | 1.759 |
H11 | -1.759 | -0.496 | 1.759 |
H12 | -1.759 | 0.496 | -1.759 |
H13 | -1.759 | 1.759 | -0.496 |
H14 | -0.496 | 1.759 | -1.759 |
H15 | 1.759 | -1.759 | -0.496 |
H16 | 0.496 | -1.759 | -1.759 |
H17 | 1.759 | -0.496 | -1.759 |
Si1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 1.9285 | 1.9285 | 1.9285 | 1.9285 | 2.5361 | 2.5361 | 2.5361 | 2.5361 | 2.5361 | 2.5361 | 2.5361 | 2.5361 | 2.5361 | 2.5361 | 2.5361 | 2.5361 | C2 | 1.9285 | 3.1493 | 3.1493 | 3.1493 | 1.1014 | 1.1014 | 1.1014 | 4.1083 | 3.3551 | 3.3551 | 4.1083 | 3.3551 | 3.3551 | 3.3551 | 4.1083 | 3.3551 | C3 | 1.9285 | 3.1493 | 3.1493 | 3.1493 | 3.3551 | 4.1083 | 3.3551 | 1.1014 | 1.1014 | 1.1014 | 3.3551 | 3.3551 | 4.1083 | 3.3551 | 3.3551 | 4.1083 | C4 | 1.9285 | 3.1493 | 3.1493 | 3.1493 | 4.1083 | 3.3551 | 3.3551 | 3.3551 | 4.1083 | 3.3551 | 1.1014 | 1.1014 | 1.1014 | 4.1083 | 3.3551 | 3.3551 | C5 | 1.9285 | 3.1493 | 3.1493 | 3.1493 | 3.3551 | 3.3551 | 4.1083 | 3.3551 | 3.3551 | 4.1083 | 3.3551 | 4.1083 | 3.3551 | 1.1014 | 1.1014 | 1.1014 | H6 | 2.5361 | 1.1014 | 3.3551 | 4.1083 | 3.3551 | 1.7850 | 1.7850 | 4.3645 | 3.1891 | 3.6546 | 4.9741 | 4.3645 | 4.3645 | 3.1891 | 4.3645 | 3.6546 | H7 | 2.5361 | 1.1014 | 4.1083 | 3.3551 | 3.3551 | 1.7850 | 1.7850 | 4.9741 | 4.3645 | 4.3645 | 4.3645 | 3.6546 | 3.1891 | 3.6546 | 4.3645 | 3.1891 | H8 | 2.5361 | 1.1014 | 3.3551 | 3.3551 | 4.1083 | 1.7850 | 1.7850 | 4.3645 | 3.6546 | 3.1891 | 4.3645 | 3.1891 | 3.6546 | 4.3645 | 4.9741 | 4.3645 | H9 | 2.5361 | 4.1083 | 1.1014 | 3.3551 | 3.3551 | 4.3645 | 4.9741 | 4.3645 | 1.7850 | 1.7850 | 3.1891 | 3.6546 | 4.3645 | 3.6546 | 3.1891 | 4.3645 | H10 | 2.5361 | 3.3551 | 1.1014 | 4.1083 | 3.3551 | 3.1891 | 4.3645 | 3.6546 | 1.7850 | 1.7850 | 4.3645 | 4.3645 | 4.9741 | 3.1891 | 3.6546 | 4.3645 | H11 | 2.5361 | 3.3551 | 1.1014 | 3.3551 | 4.1083 | 3.6546 | 4.3645 | 3.1891 | 1.7850 | 1.7850 | 3.6546 | 3.1891 | 4.3645 | 4.3645 | 4.3645 | 4.9741 | H12 | 2.5361 | 4.1083 | 3.3551 | 1.1014 | 3.3551 | 4.9741 | 4.3645 | 4.3645 | 3.1891 | 4.3645 | 3.6546 | 1.7850 | 1.7850 | 4.3645 | 3.1891 | 3.6546 | H13 | 2.5361 | 3.3551 | 3.3551 | 1.1014 | 4.1083 | 4.3645 | 3.6546 | 3.1891 | 3.6546 | 4.3645 | 3.1891 | 1.7850 | 1.7850 | 4.9741 | 4.3645 | 4.3645 | H14 | 2.5361 | 3.3551 | 4.1083 | 1.1014 | 3.3551 | 4.3645 | 3.1891 | 3.6546 | 4.3645 | 4.9741 | 4.3645 | 1.7850 | 1.7850 | 4.3645 | 3.6546 | 3.1891 | H15 | 2.5361 | 3.3551 | 3.3551 | 4.1083 | 1.1014 | 3.1891 | 3.6546 | 4.3645 | 3.6546 | 3.1891 | 4.3645 | 4.3645 | 4.9741 | 4.3645 | 1.7850 | 1.7850 | H16 | 2.5361 | 4.1083 | 3.3551 | 3.3551 | 1.1014 | 4.3645 | 4.3645 | 4.9741 | 3.1891 | 3.6546 | 4.3645 | 3.1891 | 4.3645 | 3.6546 | 1.7850 | 1.7850 | H17 | 2.5361 | 3.3551 | 4.1083 | 3.3551 | 1.1014 | 3.6546 | 3.1891 | 4.3645 | 4.3645 | 4.3645 | 4.9741 | 3.6546 | 4.3645 | 3.1891 | 1.7850 | 1.7850 |
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 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Si | 1.452 | |||
2 | C | -0.959 | |||
3 | C | -0.959 | |||
4 | C | -0.959 | |||
5 | C | -0.959 | |||
6 | H | 0.199 | |||
7 | H | 0.199 | |||
8 | H | 0.199 | |||
9 | H | 0.199 | |||
10 | H | 0.199 | |||
11 | H | 0.199 | |||
12 | H | 0.199 | |||
13 | H | 0.199 | |||
14 | H | 0.199 | |||
15 | H | 0.199 | |||
16 | H | 0.199 | |||
17 | H | 0.199 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.237 | 0.000 | 0.000 |
y | 0.000 | 9.237 | 0.000 |
z | 0.000 | 0.000 | 9.237 |
<r2> | 192.679 |
---|---|
(<r2>)1/2 | 13.881 |