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 | -449.194517 |
Energy at 298.15K | -449.206331 |
HF Energy | -449.194517 |
Nuclear repulsion energy | 245.839027 |
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 | 3036 | 2904 | 0.00 | |||
2 | A1 | 1316 | 1259 | 0.00 | |||
3 | A1 | 599 | 573 | 0.00 | |||
4 | A2 | 221 | 211 | 0.00 | |||
5 | E | 3116 | 2981 | 0.00 | |||
5 | E | 3116 | 2981 | 0.00 | |||
6 | E | 1471 | 1407 | 0.00 | |||
6 | E | 1471 | 1407 | 0.00 | |||
7 | E | 847 | 810 | 0.00 | |||
7 | E | 847 | 810 | 0.00 | |||
8 | E | 189 | 181 | 0.00 | |||
8 | E | 189 | 181 | 0.00 | |||
9 | T1 | 3116 | 2981 | 0.00 | |||
9 | T1 | 3116 | 2981 | 0.00 | |||
9 | T1 | 3116 | 2981 | 0.00 | |||
10 | T1 | 1467 | 1403 | 0.00 | |||
10 | T1 | 1467 | 1403 | 0.00 | |||
10 | T1 | 1467 | 1403 | 0.00 | |||
11 | T1 | 708 | 677 | 0.00 | |||
11 | T1 | 708 | 677 | 0.00 | |||
11 | T1 | 708 | 677 | 0.00 | |||
12 | T1 | 230 | 220 | 0.00 | |||
12 | T1 | 230 | 220 | 0.00 | |||
12 | T1 | 230 | 220 | 0.00 | |||
13 | T2 | 3119 | 2983 | 40.89 | |||
13 | T2 | 3119 | 2983 | 40.89 | |||
13 | T2 | 3119 | 2983 | 40.89 | |||
14 | T2 | 3034 | 2902 | 10.43 | |||
14 | T2 | 3034 | 2902 | 10.43 | |||
14 | T2 | 3034 | 2902 | 10.43 | |||
15 | T2 | 1485 | 1420 | 10.01 | |||
15 | T2 | 1485 | 1420 | 10.01 | |||
15 | T2 | 1485 | 1420 | 10.01 | |||
16 | T2 | 1306 | 1250 | 49.57 | |||
16 | T2 | 1306 | 1250 | 49.57 | |||
16 | T2 | 1306 | 1250 | 49.57 | |||
17 | T2 | 903 | 864 | 133.19 | |||
17 | T2 | 903 | 864 | 133.19 | |||
17 | T2 | 903 | 864 | 133.19 | |||
18 | T2 | 714 | 683 | 12.85 | |||
18 | T2 | 714 | 683 | 12.85 | |||
18 | T2 | 714 | 683 | 12.85 | |||
19 | T2 | 235 | 224 | 3.59 | |||
19 | T2 | 235 | 224 | 3.59 | |||
19 | T2 | 235 | 224 | 3.59 |
A | B | C |
---|---|---|
0.10319 | 0.10319 | 0.10319 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.000 |
C2 | 1.084 | 1.084 | 1.084 |
C3 | -1.084 | -1.084 | 1.084 |
C4 | -1.084 | 1.084 | -1.084 |
C5 | 1.084 | -1.084 | -1.084 |
H6 | 1.731 | 0.482 | 1.731 |
H7 | 1.731 | 1.731 | 0.482 |
H8 | 0.482 | 1.731 | 1.731 |
H9 | -1.731 | -1.731 | 0.482 |
H10 | -0.482 | -1.731 | 1.731 |
H11 | -1.731 | -0.482 | 1.731 |
H12 | -1.731 | 0.482 | -1.731 |
H13 | -1.731 | 1.731 | -0.482 |
H14 | -0.482 | 1.731 | -1.731 |
H15 | 1.731 | -1.731 | -0.482 |
H16 | 0.482 | -1.731 | -1.731 |
H17 | 1.731 | -0.482 | -1.731 |
Si1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 1.8779 | 1.8779 | 1.8779 | 1.8779 | 2.4944 | 2.4944 | 2.4944 | 2.4944 | 2.4944 | 2.4944 | 2.4944 | 2.4944 | 2.4944 | 2.4944 | 2.4944 | 2.4944 | C2 | 1.8779 | 3.0667 | 3.0667 | 3.0667 | 1.0943 | 1.0943 | 1.0943 | 4.0259 | 3.2856 | 3.2856 | 4.0259 | 3.2856 | 3.2856 | 3.2856 | 4.0259 | 3.2856 | C3 | 1.8779 | 3.0667 | 3.0667 | 3.0667 | 3.2856 | 4.0259 | 3.2856 | 1.0943 | 1.0943 | 1.0943 | 3.2856 | 3.2856 | 4.0259 | 3.2856 | 3.2856 | 4.0259 | C4 | 1.8779 | 3.0667 | 3.0667 | 3.0667 | 4.0259 | 3.2856 | 3.2856 | 3.2856 | 4.0259 | 3.2856 | 1.0943 | 1.0943 | 1.0943 | 4.0259 | 3.2856 | 3.2856 | C5 | 1.8779 | 3.0667 | 3.0667 | 3.0667 | 3.2856 | 3.2856 | 4.0259 | 3.2856 | 3.2856 | 4.0259 | 3.2856 | 4.0259 | 3.2856 | 1.0943 | 1.0943 | 1.0943 | H6 | 2.4944 | 1.0943 | 3.2856 | 4.0259 | 3.2856 | 1.7650 | 1.7650 | 4.2934 | 3.1296 | 3.5930 | 4.8946 | 4.2934 | 4.2934 | 3.1296 | 4.2934 | 3.5930 | H7 | 2.4944 | 1.0943 | 4.0259 | 3.2856 | 3.2856 | 1.7650 | 1.7650 | 4.8946 | 4.2934 | 4.2934 | 4.2934 | 3.5930 | 3.1296 | 3.5930 | 4.2934 | 3.1296 | H8 | 2.4944 | 1.0943 | 3.2856 | 3.2856 | 4.0259 | 1.7650 | 1.7650 | 4.2934 | 3.5930 | 3.1296 | 4.2934 | 3.1296 | 3.5930 | 4.2934 | 4.8946 | 4.2934 | H9 | 2.4944 | 4.0259 | 1.0943 | 3.2856 | 3.2856 | 4.2934 | 4.8946 | 4.2934 | 1.7650 | 1.7650 | 3.1296 | 3.5930 | 4.2934 | 3.5930 | 3.1296 | 4.2934 | H10 | 2.4944 | 3.2856 | 1.0943 | 4.0259 | 3.2856 | 3.1296 | 4.2934 | 3.5930 | 1.7650 | 1.7650 | 4.2934 | 4.2934 | 4.8946 | 3.1296 | 3.5930 | 4.2934 | H11 | 2.4944 | 3.2856 | 1.0943 | 3.2856 | 4.0259 | 3.5930 | 4.2934 | 3.1296 | 1.7650 | 1.7650 | 3.5930 | 3.1296 | 4.2934 | 4.2934 | 4.2934 | 4.8946 | H12 | 2.4944 | 4.0259 | 3.2856 | 1.0943 | 3.2856 | 4.8946 | 4.2934 | 4.2934 | 3.1296 | 4.2934 | 3.5930 | 1.7650 | 1.7650 | 4.2934 | 3.1296 | 3.5930 | H13 | 2.4944 | 3.2856 | 3.2856 | 1.0943 | 4.0259 | 4.2934 | 3.5930 | 3.1296 | 3.5930 | 4.2934 | 3.1296 | 1.7650 | 1.7650 | 4.8946 | 4.2934 | 4.2934 | H14 | 2.4944 | 3.2856 | 4.0259 | 1.0943 | 3.2856 | 4.2934 | 3.1296 | 3.5930 | 4.2934 | 4.8946 | 4.2934 | 1.7650 | 1.7650 | 4.2934 | 3.5930 | 3.1296 | H15 | 2.4944 | 3.2856 | 3.2856 | 4.0259 | 1.0943 | 3.1296 | 3.5930 | 4.2934 | 3.5930 | 3.1296 | 4.2934 | 4.2934 | 4.8946 | 4.2934 | 1.7650 | 1.7650 | H16 | 2.4944 | 4.0259 | 3.2856 | 3.2856 | 1.0943 | 4.2934 | 4.2934 | 4.8946 | 3.1296 | 3.5930 | 4.2934 | 3.1296 | 4.2934 | 3.5930 | 1.7650 | 1.7650 | H17 | 2.4944 | 3.2856 | 4.0259 | 3.2856 | 1.0943 | 3.5930 | 3.1296 | 4.2934 | 4.2934 | 4.2934 | 4.8946 | 3.5930 | 4.2934 | 3.1296 | 1.7650 | 1.7650 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 111.375 | Si1 | C2 | H7 | 111.375 | |
Si1 | C2 | H8 | 111.375 | Si1 | C3 | H9 | 111.375 | |
Si1 | C3 | H10 | 111.375 | Si1 | C3 | H11 | 111.375 | |
Si1 | C4 | H12 | 111.375 | Si1 | C4 | H13 | 111.375 | |
Si1 | C4 | H14 | 111.375 | Si1 | C5 | H15 | 111.375 | |
Si1 | C5 | H16 | 111.375 | Si1 | C5 | H17 | 111.375 | |
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 | 107.502 | H6 | C2 | H8 | 107.502 | |
H7 | C2 | H8 | 107.502 | H9 | C3 | H10 | 107.502 | |
H9 | C3 | H11 | 107.502 | H10 | C3 | H11 | 107.502 | |
H12 | C4 | H13 | 107.502 | H12 | C4 | H14 | 107.502 | |
H13 | C4 | H14 | 107.502 | H15 | C5 | H16 | 107.502 | |
H15 | C5 | H17 | 107.502 | H16 | C5 | H17 | 107.502 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Si | 1.001 | |||
2 | C | -0.651 | |||
3 | C | -0.651 | |||
4 | C | -0.651 | |||
5 | C | -0.651 | |||
6 | H | 0.133 | |||
7 | H | 0.133 | |||
8 | H | 0.133 | |||
9 | H | 0.133 | |||
10 | H | 0.133 | |||
11 | H | 0.133 | |||
12 | H | 0.133 | |||
13 | H | 0.133 | |||
14 | H | 0.133 | |||
15 | H | 0.133 | |||
16 | H | 0.133 | |||
17 | H | 0.133 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.244 | 0.000 | 0.000 |
y | 0.000 | 10.244 | 0.000 |
z | 0.000 | 0.000 | 10.244 |
<r2> | 185.979 |
---|---|
(<r2>)1/2 | 13.637 |