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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C6H12 (Ethylcyclobutane)
1A C1
1910171554
InChI=1S/C6H12/c1-2-6-4-3-5-6/h6H,2-5H2,1H3 INChIKey=NEZRFXZYPAIZAD-UHFFFAOYSA-N
B1B95/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.3965 |
0.2577 |
-0.0477 |
|
-2.3979 |
0.2455 |
-0.0429 |
| H2 |
2.7498 |
0.0817 |
0.9721 |
|
-2.7493 |
0.0569 |
0.9753 |
| H3 |
3.2117 |
0.0079 |
-0.7304 |
|
-3.2123 |
-0.0016 |
-0.7275 |
| H4 |
2.1992 |
1.3286 |
-0.1460 |
|
-2.2064 |
1.3184 |
-0.1303 |
| C5 |
1.1498 |
-0.5645 |
-0.3416 |
|
-1.1470 |
-0.5670 |
-0.3465 |
| H6 |
1.3810 |
-1.6313 |
-0.2440 |
|
-1.3725 |
-1.6360 |
-0.2597 |
| H7 |
0.8444 |
-0.4144 |
-1.3845 |
|
-0.8434 |
-0.4045 |
-1.3880 |
| C8 |
-1.7868 |
0.3211 |
-0.5433 |
|
1.7845 |
0.3362 |
-0.5414 |
| H9 |
-2.8270 |
0.6281 |
-0.4287 |
|
2.8233 |
0.6476 |
-0.4245 |
| H10 |
-1.5610 |
0.2760 |
-1.6105 |
|
1.5580 |
0.3010 |
-1.6088 |
| C11 |
-0.7178 |
1.1103 |
0.2385 |
|
0.7121 |
1.1115 |
0.2494 |
| H12 |
-1.1343 |
1.5875 |
1.1277 |
|
1.1269 |
1.5817 |
1.1432 |
| H13 |
-0.1368 |
1.8553 |
-0.3101 |
|
0.1266 |
1.8591 |
-0.2909 |
| C14 |
-0.0176 |
-0.2293 |
0.5748 |
|
0.0193 |
-0.2352 |
0.5723 |
| H15 |
0.2993 |
-0.3439 |
1.6154 |
|
-0.2960 |
-0.3622 |
1.6120 |
| C16 |
-1.3305 |
-0.9528 |
0.1952 |
|
1.3357 |
-0.9477 |
0.1842 |
| H17 |
-1.2377 |
-1.8725 |
-0.3869 |
|
1.2473 |
-1.8618 |
-0.4074 |
| H18 |
-1.9503 |
-1.1581 |
1.0704 |
|
1.9574 |
-1.1588 |
1.0566 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
C16 |
H17 |
H18 |
| C1 |
|
1.0936 |
1.0923 |
1.0933 |
1.5221 |
2.1536 |
2.1559 |
4.2130 |
5.2505 |
4.2549 |
3.2415 |
3.9517 |
3.0064 |
2.5401 |
2.7434 |
3.9262 |
4.2262 |
4.7063 |
| H2 |
1.0936 |
| 1.7656 |
1.7630 |
2.1688 |
2.5074 |
3.0709 |
4.7890 |
5.7760 |
5.0290 |
3.6906 |
4.1687 |
3.6224 |
2.8130 |
2.5691 |
4.2805 |
4.6439 |
4.8618 |
| H3 |
1.0923 |
1.7656 |
| 1.7638 |
2.1749 |
2.5050 |
2.4920 |
5.0117 |
6.0780 |
4.8605 |
4.1945 |
4.9835 |
3.8472 |
3.4911 |
3.7562 |
4.7340 |
4.8426 |
5.5900 |
| H4 |
1.0933 |
1.7630 |
1.7638 |
| 2.1733 |
3.0725 |
2.5314 |
4.1305 |
5.0827 |
4.1703 |
2.9503 |
3.5779 |
2.4002 |
2.8037 |
3.0838 |
4.2167 |
4.7030 |
4.9882 |
| C5 |
1.5221 |
2.1688 |
2.1749 |
2.1733 |
|
1.0960 |
1.0970 |
3.0738 |
4.1527 |
3.1088 |
2.5747 |
3.4651 |
2.7407 |
1.5214 |
2.1452 |
2.5672 |
2.7227 |
3.4578 |
| H6 |
2.1536 |
2.5074 |
2.5050 |
3.0725 |
1.0960 |
| 1.7520 |
3.7331 |
4.7798 |
3.7630 |
3.4862 |
4.3092 |
3.8032 |
2.1429 |
2.5070 |
2.8294 |
2.6337 |
3.6123 |
| H7 |
2.1559 |
3.0709 |
2.4920 |
2.5314 |
1.0970 |
1.7520 |
| 2.8586 |
3.9344 |
2.5127 |
2.7201 |
3.7728 |
2.6960 |
2.1485 |
3.0499 |
2.7415 |
2.7306 |
3.7934 |
| C8 |
4.2130 |
4.7890 |
5.0117 |
4.1305 |
3.0738 |
3.7331 |
2.8586 |
|
1.0907 |
1.0917 |
1.5417 |
2.1958 |
2.2651 |
2.1640 |
3.0747 |
1.5416 |
2.2667 |
2.1952 |
| H9 |
5.2505 |
5.7760 |
6.0780 |
5.0827 |
4.1527 |
4.7798 |
3.9344 |
1.0907 |
| 1.7673 |
2.2642 |
2.4916 |
2.9593 |
3.1040 |
3.8596 |
2.2645 |
2.9632 |
2.4913 |
| H10 |
4.2549 |
5.0290 |
4.8605 |
4.1703 |
3.1088 |
3.7630 |
2.5127 |
1.0917 |
1.7673 |
| 2.1967 |
3.0659 |
2.4926 |
2.7226 |
3.7751 |
2.1963 |
2.4935 |
3.0652 |
| C11 |
3.2415 |
3.6906 |
4.1945 |
2.9503 |
2.5747 |
3.4862 |
2.7201 |
1.5417 |
2.2642 |
2.1967 |
|
1.0918 |
1.0925 |
1.5485 |
2.2461 |
2.1526 |
3.0917 |
2.7124 |
| H12 |
3.9517 |
4.1687 |
4.9835 |
3.5779 |
3.4651 |
4.3092 |
3.7728 |
2.1958 |
2.4916 |
3.0659 |
1.0918 |
| 1.7703 |
2.2031 |
2.4542 |
2.7131 |
3.7784 |
2.8649 |
| H13 |
3.0064 |
3.6224 |
3.8472 |
2.4002 |
2.7407 |
3.8032 |
2.6960 |
2.2651 |
2.9593 |
2.4926 |
1.0925 |
1.7703 |
| 2.2678 |
2.9553 |
3.0928 |
3.8877 |
3.7783 |
| C14 |
2.5401 |
2.8130 |
3.4911 |
2.8037 |
1.5214 |
2.1429 |
2.1485 |
2.1640 |
3.1040 |
2.7226 |
1.5485 |
2.2031 |
2.2678 |
|
1.0938 |
1.5464 |
2.2613 |
2.2008 |
| H15 |
2.7434 |
2.5691 |
3.7562 |
3.0838 |
2.1452 |
2.5070 |
3.0499 |
3.0747 |
3.8596 |
3.7751 |
2.2461 |
2.4542 |
2.9553 |
1.0938 |
| 2.2459 |
2.9510 |
2.4537 |
| C16 |
3.9262 |
4.2805 |
4.7340 |
4.2167 |
2.5672 |
2.8294 |
2.7415 |
1.5416 |
2.2645 |
2.1963 |
2.1526 |
2.7131 |
3.0928 |
1.5464 |
2.2459 |
|
1.0924 |
1.0919 |
| H17 |
4.2262 |
4.6439 |
4.8426 |
4.7030 |
2.7227 |
2.6337 |
2.7306 |
2.2667 |
2.9632 |
2.4935 |
3.0917 |
3.7784 |
3.8877 |
2.2613 |
2.9510 |
1.0924 |
| 1.7725 |
| H18 |
4.7063 |
4.8618 |
5.5900 |
4.9882 |
3.4578 |
3.6123 |
3.7934 |
2.1952 |
2.4913 |
3.0652 |
2.7124 |
2.8649 |
3.7783 |
2.2008 |
2.4537 |
1.0919 |
1.7725 |
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Maximum atom distance is 6.0780Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C14 |
113.151 |
|
C5 |
C14 |
C11 |
113.997 |
|
C5 |
C14 |
C16 |
113.612 |
|
C8 |
C11 |
C14 |
88.901 |
|
C8 |
C16 |
C14 |
88.983 |
|
C11 |
C8 |
C16 |
88.559 |
|
C11 |
C14 |
C16 |
88.139 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
109.620 |
|
C1 |
C5 |
H7 |
109.738 |
|
H2 |
C1 |
H3 |
107.754 |
|
H2 |
C1 |
H4 |
107.448 |
|
H2 |
C1 |
C5 |
110.964 |
|
H3 |
C1 |
H4 |
107.606 |
|
H3 |
C1 |
C5 |
111.535 |
|
H4 |
C1 |
C5 |
111.343 |
|
C5 |
C14 |
H15 |
109.131 |
|
H6 |
C5 |
H7 |
106.055 |
|
H6 |
C5 |
C14 |
108.825 |
|
H7 |
C5 |
C14 |
109.202 |
|
C8 |
C11 |
H12 |
111.853 |
|
C8 |
C11 |
H13 |
117.595 |
|
C8 |
C16 |
H17 |
117.746 |
|
C8 |
C16 |
H18 |
111.803 |
|
H9 |
C8 |
H10 |
108.155 |
|
H9 |
C8 |
C11 |
117.645 |
|
H9 |
C8 |
C16 |
117.682 |
|
H10 |
C8 |
C11 |
111.926 |
|
H10 |
C8 |
C16 |
111.900 |
|
C11 |
C14 |
H15 |
115.352 |
|
H12 |
C11 |
H13 |
108.288 |
|
H12 |
C11 |
C14 |
111.948 |
|
H13 |
C11 |
C14 |
117.292 |
|
C14 |
C16 |
H17 |
116.908 |
|
C14 |
C16 |
H18 |
111.914 |
|
H15 |
C14 |
C16 |
115.496 |
|
H17 |
C16 |
H18 |
108.482 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.