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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 (Cyclopentane, methyl-)
1A C1
1910171554
InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3 INChIKey=GDOPTJXRTPNYNR-UHFFFAOYSA-N
mPW1PW91/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.6922 |
-0.0017 |
-1.4579 |
|
0.6866 |
0.0016 |
1.4605 |
| C2 |
0.7553 |
-0.0004 |
-0.3605 |
|
0.7539 |
0.0004 |
0.3634 |
| H3 |
0.1938 |
-2.1287 |
-0.3370 |
|
0.1924 |
2.1287 |
0.3378 |
| H4 |
0.1656 |
-1.3252 |
1.2274 |
|
0.1703 |
1.3252 |
-1.2267 |
| C5 |
-0.0550 |
-1.1885 |
0.1619 |
|
-0.0544 |
1.1885 |
-0.1620 |
| H6 |
0.1926 |
2.1275 |
-0.3432 |
|
0.1913 |
-2.1275 |
0.3439 |
| H7 |
0.1685 |
1.3297 |
1.2239 |
|
0.1733 |
-1.3296 |
-1.2233 |
| C8 |
-0.0547 |
1.1890 |
0.1595 |
|
-0.0541 |
-1.1890 |
-0.1598 |
| H9 |
-1.9063 |
1.1567 |
-0.9777 |
|
-1.9100 |
-1.1568 |
0.9703 |
| H10 |
-2.1642 |
1.1875 |
0.7519 |
|
-2.1613 |
-1.1875 |
-0.7603 |
| C11 |
-1.5216 |
0.7748 |
-0.0286 |
|
-1.5217 |
-0.7748 |
0.0227 |
| H12 |
-2.1678 |
-1.1916 |
0.7435 |
|
-2.1649 |
1.1916 |
-0.7518 |
| H13 |
-1.8998 |
-1.1534 |
-0.9845 |
|
-1.9036 |
1.1533 |
0.9772 |
| C14 |
-1.5211 |
-0.7751 |
-0.0315 |
|
-1.5212 |
0.7750 |
0.0257 |
| H15 |
2.7410 |
0.8811 |
-0.3341 |
|
2.7397 |
-0.8811 |
0.3446 |
| H16 |
2.7410 |
-0.8819 |
-0.3324 |
|
2.7397 |
0.8819 |
0.3430 |
| H17 |
2.3190 |
0.0010 |
1.1363 |
|
2.3233 |
-0.0010 |
-1.1274 |
| C18 |
2.2178 |
-0.0000 |
0.0465 |
|
2.2179 |
0.0000 |
-0.0379 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
H16 |
H17 |
C18 |
| H1 |
|
1.0992 |
2.4554 |
3.0397 |
2.1425 |
2.4547 |
3.0395 |
2.1428 |
2.8852 |
3.8021 |
2.7471 |
3.8002 |
2.8756 |
2.7443 |
2.4979 |
2.4978 |
3.0621 |
2.1425 |
| C2 |
1.0992 |
| 2.2013 |
2.1504 |
1.5300 |
2.2011 |
2.1503 |
1.5301 |
2.9672 |
3.3425 |
2.4280 |
3.3440 |
2.9612 |
2.4270 |
2.1727 |
2.1727 |
2.1646 |
1.5180 |
| H3 |
2.4554 |
2.2013 |
| 1.7589 |
1.0930 |
4.2562 |
3.7944 |
3.3639 |
3.9516 |
4.2122 |
3.3864 |
2.7609 |
2.3987 |
2.2060 |
3.9430 |
2.8360 |
3.3501 |
2.9623 |
| H4 |
3.0397 |
2.1504 |
1.7589 |
|
1.0967 |
3.7933 |
2.6549 |
2.7405 |
3.9134 |
3.4594 |
2.9722 |
2.3867 |
3.0311 |
2.1754 |
3.7335 |
3.0434 |
2.5306 |
2.7133 |
| C5 |
2.1425 |
1.5300 |
1.0930 |
1.0967 |
| 3.3634 |
2.7421 |
2.3775 |
3.1978 |
3.2315 |
2.4580 |
2.1914 |
2.1723 |
1.5355 |
3.5138 |
2.8558 |
2.8285 |
2.5674 |
| H6 |
2.4547 |
2.2011 |
4.2562 |
3.7933 |
3.3634 |
| 1.7587 |
1.0930 |
2.3980 |
2.7636 |
2.2062 |
4.2153 |
3.9438 |
3.3851 |
2.8368 |
3.9435 |
3.3515 |
2.9630 |
| H7 |
3.0395 |
2.1503 |
3.7944 |
2.6549 |
2.7421 |
1.7587 |
|
1.0967 |
3.0301 |
2.3843 |
2.1756 |
3.4707 |
3.9142 |
2.9767 |
3.0407 |
3.7324 |
2.5293 |
2.7118 |
| C8 |
2.1428 |
1.5301 |
3.3639 |
2.7405 |
2.3775 |
1.0930 |
1.0967 |
| 2.1731 |
2.1911 |
1.5358 |
3.2363 |
3.1937 |
2.4585 |
2.8556 |
3.5138 |
2.8284 |
2.5673 |
| H9 |
2.8852 |
2.9672 |
3.9516 |
3.9134 |
3.1978 |
2.3980 |
3.0301 |
2.1731 |
| 1.7489 |
1.0930 |
2.9233 |
2.3101 |
2.1853 |
4.6997 |
5.1156 |
4.8639 |
4.4040 |
| H10 |
3.8021 |
3.3425 |
4.2122 |
3.4594 |
3.2315 |
2.7636 |
2.3843 |
2.1911 |
1.7489 |
|
1.0920 |
2.3791 |
2.9265 |
2.2088 |
5.0333 |
5.4331 |
4.6534 |
4.5945 |
| C11 |
2.7471 |
2.4280 |
3.3864 |
2.9722 |
2.4580 |
2.2062 |
2.1756 |
1.5358 |
1.0930 |
1.0920 |
| 2.2092 |
2.1851 |
1.5499 |
4.2748 |
4.5833 |
4.0872 |
3.8195 |
| H12 |
3.8002 |
3.3440 |
2.7609 |
2.3867 |
2.1914 |
4.2153 |
3.4707 |
3.2363 |
2.9233 |
2.3791 |
2.2092 |
| 1.7491 |
1.0920 |
5.4363 |
5.0348 |
4.6591 |
4.5977 |
| H13 |
2.8756 |
2.9612 |
2.3987 |
3.0311 |
2.1723 |
3.9438 |
3.9142 |
3.1937 |
2.3101 |
2.9265 |
2.1851 |
1.7491 |
|
1.0930 |
5.1087 |
4.6942 |
4.8609 |
4.3986 |
| C14 |
2.7443 |
2.4270 |
2.2060 |
2.1754 |
1.5355 |
3.3851 |
2.9767 |
2.4585 |
2.1853 |
2.2088 |
1.5499 |
1.0920 |
1.0930 |
| 4.5825 |
4.2740 |
4.0880 |
3.8191 |
| H15 |
2.4979 |
2.1727 |
3.9430 |
3.7335 |
3.5138 |
2.8368 |
3.0407 |
2.8556 |
4.6997 |
5.0333 |
4.2748 |
5.4363 |
5.1087 |
4.5825 |
| 1.7630 |
1.7649 |
1.0932 |
| H16 |
2.4978 |
2.1727 |
2.8360 |
3.0434 |
2.8558 |
3.9435 |
3.7324 |
3.5138 |
5.1156 |
5.4331 |
4.5833 |
5.0348 |
4.6942 |
4.2740 |
1.7630 |
| 1.7649 |
1.0932 |
| H17 |
3.0621 |
2.1646 |
3.3501 |
2.5306 |
2.8285 |
3.3515 |
2.5293 |
2.8284 |
4.8639 |
4.6534 |
4.0872 |
4.6591 |
4.8609 |
4.0880 |
1.7649 |
1.7649 |
|
1.0945 |
| C18 |
2.1425 |
1.5180 |
2.9623 |
2.7133 |
2.5674 |
2.9630 |
2.7118 |
2.5673 |
4.4040 |
4.5945 |
3.8195 |
4.5977 |
4.3986 |
3.8191 |
1.0932 |
1.0932 |
1.0945 |
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Maximum atom distance is 5.4363Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C5 |
C14 |
104.689 |
|
C2 |
C8 |
C11 |
104.735 |
|
C5 |
C2 |
C8 |
101.962 |
|
C5 |
C2 |
C18 |
114.765 |
|
C5 |
C14 |
C11 |
105.626 |
|
C8 |
C2 |
C18 |
114.754 |
|
C8 |
C11 |
C14 |
105.642 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C5 |
108.031 |
|
H1 |
C2 |
C8 |
108.043 |
|
H1 |
C2 |
C18 |
108.841 |
|
C2 |
C5 |
H3 |
113.056 |
|
C2 |
C5 |
H4 |
108.779 |
|
C2 |
C8 |
H6 |
113.040 |
|
C2 |
C8 |
H7 |
108.770 |
|
C2 |
C18 |
H15 |
111.590 |
|
C2 |
C18 |
H16 |
111.590 |
|
C2 |
C18 |
H17 |
110.853 |
|
H3 |
C5 |
H4 |
106.888 |
|
H3 |
C5 |
C14 |
113.043 |
|
H4 |
C5 |
C14 |
110.362 |
|
C5 |
C14 |
H12 |
111.921 |
|
C5 |
C14 |
H13 |
110.333 |
|
H6 |
C8 |
H7 |
106.872 |
|
H6 |
C8 |
C11 |
113.040 |
|
H7 |
C8 |
C11 |
110.359 |
|
C8 |
C11 |
H9 |
110.380 |
|
C8 |
C11 |
H10 |
111.878 |
|
H9 |
C11 |
H10 |
106.345 |
|
H9 |
C11 |
C14 |
110.361 |
|
H10 |
C11 |
C14 |
112.302 |
|
C11 |
C14 |
H12 |
112.329 |
|
C11 |
C14 |
H13 |
110.344 |
|
H12 |
C14 |
H13 |
106.353 |
|
H15 |
C18 |
H16 |
107.491 |
|
H15 |
C18 |
H17 |
107.556 |
|
H16 |
C18 |
H17 |
107.557 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.