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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
mPW1PW91/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.6950 |
-0.0022 |
-1.4597 |
|
0.6893 |
0.0021 |
1.4623 |
| C2 |
0.7564 |
-0.0006 |
-0.3611 |
|
0.7550 |
0.0005 |
0.3640 |
| H3 |
0.1934 |
-2.1313 |
-0.3379 |
|
0.1920 |
2.1313 |
0.3387 |
| H4 |
0.1654 |
-1.3245 |
1.2293 |
|
0.1701 |
1.3246 |
-1.2286 |
| C5 |
-0.0551 |
-1.1901 |
0.1622 |
|
-0.0545 |
1.1902 |
-0.1623 |
| H6 |
0.1918 |
2.1297 |
-0.3461 |
|
0.1905 |
-2.1298 |
0.3467 |
| H7 |
0.1692 |
1.3305 |
1.2247 |
|
0.1739 |
-1.3304 |
-1.2241 |
| C8 |
-0.0547 |
1.1908 |
0.1591 |
|
-0.0541 |
-1.1908 |
-0.1593 |
| H9 |
-1.9092 |
1.1580 |
-0.9784 |
|
-1.9130 |
-1.1581 |
0.9710 |
| H10 |
-2.1658 |
1.1877 |
0.7556 |
|
-2.1628 |
-1.1877 |
-0.7640 |
| C11 |
-1.5241 |
0.7760 |
-0.0281 |
|
-1.5242 |
-0.7760 |
0.0222 |
| H12 |
-2.1704 |
-1.1931 |
0.7446 |
|
-2.1676 |
1.1932 |
-0.7528 |
| H13 |
-1.9007 |
-1.1536 |
-0.9874 |
|
-1.9045 |
1.1535 |
0.9801 |
| C14 |
-1.5234 |
-0.7763 |
-0.0319 |
|
-1.5235 |
0.7763 |
0.0261 |
| H15 |
2.7436 |
0.8829 |
-0.3346 |
|
2.7422 |
-0.8829 |
0.3451 |
| H16 |
2.7436 |
-0.8839 |
-0.3324 |
|
2.7423 |
0.8839 |
0.3429 |
| H17 |
2.3194 |
0.0014 |
1.1386 |
|
2.3238 |
-0.0013 |
-1.1296 |
| C18 |
2.2218 |
-0.0000 |
0.0472 |
|
2.2219 |
0.0000 |
-0.0386 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
H16 |
H17 |
C18 |
| H1 |
|
1.1002 |
2.4583 |
3.0429 |
2.1457 |
2.4573 |
3.0427 |
2.1461 |
2.8913 |
3.8088 |
2.7530 |
3.8062 |
2.8786 |
2.7493 |
2.4992 |
2.4990 |
3.0643 |
2.1452 |
| C2 |
1.1002 |
| 2.2040 |
2.1521 |
1.5322 |
2.2039 |
2.1521 |
1.5323 |
2.9714 |
3.3464 |
2.4320 |
3.3483 |
2.9635 |
2.4306 |
2.1748 |
2.1748 |
2.1661 |
1.5212 |
| H3 |
2.4583 |
2.2040 |
| 1.7629 |
1.0943 |
4.2611 |
3.7982 |
3.3683 |
3.9562 |
4.2163 |
3.3909 |
2.7639 |
2.4007 |
2.2084 |
3.9483 |
2.8389 |
3.3539 |
2.9673 |
| H4 |
3.0429 |
2.1521 |
1.7629 |
|
1.0979 |
3.7966 |
2.6550 |
2.7424 |
3.9167 |
3.4597 |
2.9744 |
2.3892 |
3.0351 |
2.1779 |
3.7371 |
3.0463 |
2.5311 |
2.7167 |
| C5 |
2.1457 |
1.5322 |
1.0943 |
1.0979 |
| 3.3676 |
2.7446 |
2.3810 |
3.2020 |
3.2344 |
2.4617 |
2.1940 |
2.1747 |
1.5378 |
3.5181 |
2.8585 |
2.8305 |
2.5717 |
| H6 |
2.4573 |
2.2039 |
4.2611 |
3.7966 |
3.3676 |
| 1.7626 |
1.0943 |
2.3997 |
2.7676 |
2.2087 |
4.2204 |
3.9459 |
3.3891 |
2.8401 |
3.9489 |
3.3557 |
2.9684 |
| H7 |
3.0427 |
2.1521 |
3.7982 |
2.6550 |
2.7446 |
1.7626 |
|
1.0979 |
3.0337 |
2.3859 |
2.1781 |
3.4746 |
3.9177 |
2.9804 |
3.0429 |
3.7357 |
2.5293 |
2.7147 |
| C8 |
2.1461 |
1.5323 |
3.3683 |
2.7424 |
2.3810 |
1.0943 |
1.0979 |
| 2.1758 |
2.1937 |
1.5382 |
3.2407 |
3.1966 |
2.4623 |
2.8582 |
3.5180 |
2.8303 |
2.5716 |
| H9 |
2.8913 |
2.9714 |
3.9562 |
3.9167 |
3.2020 |
2.3997 |
3.0337 |
2.1758 |
| 1.7531 |
1.0943 |
2.9266 |
2.3116 |
2.1878 |
4.7052 |
5.1221 |
4.8684 |
4.4111 |
| H10 |
3.8088 |
3.3464 |
4.2163 |
3.4597 |
3.2344 |
2.7676 |
2.3859 |
2.1937 |
1.7531 |
|
1.0933 |
2.3809 |
2.9308 |
2.2114 |
5.0381 |
5.4384 |
4.6552 |
4.6003 |
| C11 |
2.7530 |
2.4320 |
3.3909 |
2.9744 |
2.4617 |
2.2087 |
2.1781 |
1.5382 |
1.0943 |
1.0933 |
| 2.2118 |
2.1875 |
1.5523 |
4.2800 |
4.5892 |
4.0907 |
3.8262 |
| H12 |
3.8062 |
3.3483 |
2.7639 |
2.3892 |
2.1940 |
4.2204 |
3.4746 |
3.2407 |
2.9266 |
2.3809 |
2.2118 |
| 1.7532 |
1.0933 |
5.4426 |
5.0401 |
4.6627 |
4.6045 |
| H13 |
2.8786 |
2.9635 |
2.4007 |
3.0351 |
2.1747 |
3.9459 |
3.9177 |
3.1966 |
2.3116 |
2.9308 |
2.1875 |
1.7532 |
|
1.0943 |
5.1130 |
4.6980 |
4.8645 |
4.4041 |
| C14 |
2.7493 |
2.4306 |
2.2084 |
2.1779 |
1.5378 |
3.3891 |
2.9804 |
2.4623 |
2.1878 |
2.2114 |
1.5523 |
1.0933 |
1.0943 |
| 4.5882 |
4.2789 |
4.0917 |
3.8256 |
| H15 |
2.4992 |
2.1748 |
3.9483 |
3.7371 |
3.5181 |
2.8401 |
3.0429 |
2.8582 |
4.7052 |
5.0381 |
4.2800 |
5.4426 |
5.1130 |
4.5882 |
| 1.7668 |
1.7684 |
1.0943 |
| H16 |
2.4990 |
2.1748 |
2.8389 |
3.0463 |
2.8585 |
3.9489 |
3.7357 |
3.5180 |
5.1221 |
5.4384 |
4.5892 |
5.0401 |
4.6980 |
4.2789 |
1.7668 |
| 1.7684 |
1.0943 |
| H17 |
3.0643 |
2.1661 |
3.3539 |
2.5311 |
2.8305 |
3.3557 |
2.5293 |
2.8303 |
4.8684 |
4.6552 |
4.0907 |
4.6627 |
4.8645 |
4.0917 |
1.7684 |
1.7684 |
|
1.0957 |
| C18 |
2.1452 |
1.5212 |
2.9673 |
2.7167 |
2.5717 |
2.9684 |
2.7147 |
2.5716 |
4.4111 |
4.6003 |
3.8262 |
4.6045 |
4.4041 |
3.8256 |
1.0943 |
1.0943 |
1.0957 |
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Maximum atom distance is 5.4426Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C5 |
C14 |
104.696 |
|
C2 |
C8 |
C11 |
104.757 |
|
C5 |
C2 |
C8 |
101.965 |
|
C5 |
C2 |
C18 |
114.760 |
|
C5 |
C14 |
C11 |
105.617 |
|
C8 |
C2 |
C18 |
114.743 |
|
C8 |
C11 |
C14 |
105.637 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C5 |
108.075 |
|
H1 |
C2 |
C8 |
108.092 |
|
H1 |
C2 |
C18 |
108.773 |
|
C2 |
C5 |
H3 |
113.043 |
|
C2 |
C5 |
H4 |
108.700 |
|
C2 |
C8 |
H6 |
113.024 |
|
C2 |
C8 |
H7 |
108.688 |
|
C2 |
C18 |
H15 |
111.465 |
|
C2 |
C18 |
H16 |
111.465 |
|
C2 |
C18 |
H17 |
110.684 |
|
H3 |
C5 |
H4 |
107.054 |
|
H3 |
C5 |
C14 |
112.988 |
|
H4 |
C5 |
C14 |
110.325 |
|
C5 |
C14 |
H12 |
111.890 |
|
C5 |
C14 |
H13 |
110.285 |
|
H6 |
C8 |
H7 |
107.036 |
|
H6 |
C8 |
C11 |
112.983 |
|
H7 |
C8 |
C11 |
110.319 |
|
C8 |
C11 |
H9 |
110.346 |
|
C8 |
C11 |
H10 |
111.832 |
|
H9 |
C11 |
H10 |
106.526 |
|
H9 |
C11 |
C14 |
110.312 |
|
H10 |
C11 |
C14 |
112.248 |
|
C11 |
C14 |
H12 |
112.283 |
|
C11 |
C14 |
H13 |
110.288 |
|
H12 |
C14 |
H13 |
106.535 |
|
H15 |
C18 |
H16 |
107.655 |
|
H15 |
C18 |
H17 |
107.696 |
|
H16 |
C18 |
H17 |
107.698 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.