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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -233.072023 |
Energy at 298.15K | -233.081816 |
Nuclear repulsion energy | 214.216371 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3332 | 3027 | 45.22 | |||
2 | A' | 3324 | 3020 | 0.00 | |||
3 | A' | 3282 | 2982 | 0.00 | |||
4 | A' | 3279 | 2979 | 41.55 | |||
5 | A' | 3254 | 2957 | 21.84 | |||
6 | A' | 3250 | 2953 | 0.00 | |||
7 | A' | 3154 | 2865 | 0.00 | |||
8 | A' | 3153 | 2865 | 87.26 | |||
9 | A' | 1875 | 1703 | 0.00 | |||
10 | A' | 1802 | 1637 | 14.74 | |||
11 | A' | 1609 | 1462 | 0.00 | |||
12 | A' | 1606 | 1459 | 18.74 | |||
13 | A' | 1587 | 1442 | 0.00 | |||
14 | A' | 1550 | 1408 | 3.46 | |||
15 | A' | 1535 | 1395 | 0.00 | |||
16 | A' | 1488 | 1352 | 13.21 | |||
17 | A' | 1403 | 1275 | 0.00 | |||
18 | A' | 1367 | 1242 | 0.94 | |||
19 | A' | 1258 | 1143 | 0.00 | |||
20 | A' | 1171 | 1064 | 0.73 | |||
21 | A' | 1067 | 970 | 0.00 | |||
22 | A' | 976 | 887 | 27.53 | |||
23 | A' | 959 | 871 | 0.00 | |||
24 | A' | 672 | 611 | 0.00 | |||
25 | A' | 556 | 505 | 17.23 | |||
26 | A' | 289 | 262 | 0.00 | |||
27 | A' | 198 | 180 | 0.25 | |||
28 | A" | 3190 | 2898 | 55.94 | |||
29 | A" | 3190 | 2898 | 0.00 | |||
30 | A" | 1601 | 1455 | 0.00 | |||
31 | A" | 1601 | 1455 | 11.74 | |||
32 | A" | 1167 | 1061 | 4.96 | |||
33 | A" | 1167 | 1061 | 0.00 | |||
34 | A" | 1122 | 1020 | 4.05 | |||
35 | A" | 1099 | 999 | 0.00 | |||
36 | A" | 886 | 805 | 0.00 | |||
37 | A" | 767 | 697 | 72.78 | |||
38 | A" | 517 | 470 | 0.00 | |||
39 | A" | 350 | 318 | 0.23 | |||
40 | A" | 128 | 117 | 0.00 | |||
41 | A" | 117 | 106 | 0.76 | |||
42 | A" | 55 | 50 | 0.44 |
A | B | C |
---|---|---|
0.39339 | 0.05235 | 0.04699 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.882 | -2.584 | 0.000 |
C2 | 1.064 | -1.522 | 0.000 |
H3 | -0.959 | -1.215 | 0.000 |
C4 | 0.000 | -0.733 | 0.000 |
H5 | 0.959 | 1.215 | 0.000 |
C6 | 0.000 | 0.733 | 0.000 |
H7 | -0.882 | 2.584 | 0.000 |
C8 | -1.064 | 1.522 | 0.000 |
H9 | -2.671 | 0.068 | 0.000 |
H10 | -3.011 | 1.548 | 0.872 |
H11 | -3.011 | 1.548 | -0.872 |
C12 | -2.514 | 1.136 | 0.000 |
H13 | 2.671 | -0.068 | 0.000 |
H14 | 3.011 | -1.548 | 0.872 |
H15 | 3.011 | -1.548 | -0.872 |
C16 | 2.514 | -1.136 | 0.000 |
H1 | C2 | H3 | C4 | H5 | C6 | H7 | C8 | H9 | H10 | H11 | C12 | H13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0770 | 2.2947 | 2.0503 | 3.7993 | 3.4321 | 5.4605 | 4.5437 | 4.4343 | 5.7440 | 5.7440 | 5.0369 | 3.0867 | 2.5229 | 2.5229 | 2.1810 | C2 | 1.0770 | 2.0462 | 1.3245 | 2.7389 | 2.4934 | 4.5437 | 3.7139 | 4.0597 | 5.1761 | 5.1761 | 4.4569 | 2.1676 | 2.1341 | 2.1341 | 1.5004 | H3 | 2.2947 | 2.0462 | 1.0734 | 3.0958 | 2.1712 | 3.7993 | 2.7389 | 2.1396 | 3.5504 | 3.5504 | 2.8183 | 3.8074 | 4.0788 | 4.0788 | 3.4738 | C4 | 2.0503 | 1.3245 | 1.0734 | 2.1712 | 1.4660 | 3.4321 | 2.4934 | 2.7890 | 3.8771 | 3.8771 | 3.1324 | 2.7529 | 3.2392 | 3.2392 | 2.5458 | H5 | 3.7993 | 2.7389 | 3.0958 | 2.1712 | 1.0734 | 2.2947 | 2.0462 | 3.8074 | 4.0788 | 4.0788 | 3.4738 | 2.1396 | 3.5504 | 3.5504 | 2.8183 | C6 | 3.4321 | 2.4934 | 2.1712 | 1.4660 | 1.0734 | 2.0503 | 1.3245 | 2.7529 | 3.2393 | 3.2393 | 2.5458 | 2.7890 | 3.8771 | 3.8771 | 3.1324 | H7 | 5.4605 | 4.5437 | 3.7993 | 3.4321 | 2.2947 | 2.0503 | 1.0770 | 3.0867 | 2.5229 | 2.5229 | 2.1810 | 4.4343 | 5.7439 | 5.7439 | 5.0369 | C8 | 4.5437 | 3.7139 | 2.7389 | 2.4934 | 2.0462 | 1.3245 | 1.0770 | 2.1676 | 2.1341 | 2.1341 | 1.5004 | 4.0597 | 5.1761 | 5.1761 | 4.4569 | H9 | 4.4343 | 4.0597 | 2.1396 | 2.7890 | 3.8074 | 2.7529 | 3.0867 | 2.1676 | 1.7510 | 1.7510 | 1.0794 | 5.3446 | 5.9721 | 5.9721 | 5.3232 | H10 | 5.7440 | 5.1761 | 3.5504 | 3.8771 | 4.0788 | 3.2393 | 2.5229 | 2.1341 | 1.7510 | 1.7445 | 1.0854 | 5.9721 | 6.7717 | 6.9928 | 6.2040 | H11 | 5.7440 | 5.1761 | 3.5504 | 3.8771 | 4.0788 | 3.2393 | 2.5229 | 2.1341 | 1.7510 | 1.7445 | 1.0854 | 5.9721 | 6.9928 | 6.7717 | 6.2040 | C12 | 5.0369 | 4.4569 | 2.8183 | 3.1324 | 3.4738 | 2.5458 | 2.1810 | 1.5004 | 1.0794 | 1.0854 | 1.0854 | 5.3232 | 6.2040 | 6.2040 | 5.5170 | H13 | 3.0867 | 2.1676 | 3.8074 | 2.7529 | 2.1396 | 2.7890 | 4.4343 | 4.0597 | 5.3446 | 5.9721 | 5.9721 | 5.3232 | 1.7510 | 1.7510 | 1.0794 | H14 | 2.5229 | 2.1341 | 4.0788 | 3.2392 | 3.5504 | 3.8771 | 5.7439 | 5.1761 | 5.9721 | 6.7717 | 6.9928 | 6.2040 | 1.7510 | 1.7445 | 1.0854 | H15 | 2.5229 | 2.1341 | 4.0788 | 3.2392 | 3.5504 | 3.8771 | 5.7439 | 5.1761 | 5.9721 | 6.9928 | 6.7717 | 6.2040 | 1.7510 | 1.7445 | 1.0854 | C16 | 2.1810 | 1.5004 | 3.4738 | 2.5458 | 2.8183 | 3.1324 | 5.0369 | 4.4569 | 5.3232 | 6.2040 | 6.2040 | 5.5170 | 1.0794 | 1.0854 | 1.0854 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 116.875 | H1 | C2 | C16 | 114.601 | |
C2 | C4 | H3 | 116.762 | C2 | C4 | C6 | 126.567 | |
C2 | C16 | H13 | 113.313 | C2 | C16 | H14 | 110.202 | |
C2 | C16 | H15 | 110.202 | H3 | C4 | C6 | 116.671 | |
C4 | C2 | C16 | 128.524 | C4 | C6 | H5 | 116.671 | |
C4 | C6 | C8 | 126.567 | H5 | C6 | C8 | 116.762 | |
C6 | C8 | H7 | 116.875 | C6 | C8 | C12 | 128.524 | |
H7 | C8 | C12 | 114.601 | C8 | C12 | H9 | 113.313 | |
C8 | C12 | H10 | 110.202 | C8 | C12 | H11 | 110.202 | |
H9 | C12 | H10 | 107.969 | H9 | C12 | H11 | 107.969 | |
H10 | C12 | H11 | 106.950 | H13 | C16 | H14 | 107.969 | |
H13 | C16 | H15 | 107.969 | H14 | C16 | H15 | 106.950 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.104 | |||
2 | C | -0.128 | |||
3 | H | 0.098 | |||
4 | C | -0.126 | |||
5 | H | 0.098 | |||
6 | C | -0.126 | |||
7 | H | 0.104 | |||
8 | C | -0.128 | |||
9 | H | 0.120 | |||
10 | H | 0.127 | |||
11 | H | 0.127 | |||
12 | C | -0.322 | |||
13 | H | 0.120 | |||
14 | H | 0.127 | |||
15 | H | 0.127 | |||
16 | C | -0.322 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 14.749 | -4.173 | 0.000 |
y | -4.173 | 12.506 | 0.000 |
z | 0.000 | 0.000 | 7.934 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |