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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
HF/daug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.6971 |
-0.0019 |
-1.4451 |
|
-1.5237 |
0.5028 |
-0.0019 |
| C2 |
0.7550 |
-0.0005 |
-0.3577 |
|
-0.4530 |
0.7020 |
-0.0005 |
| H3 |
0.1884 |
-2.1201 |
-0.3390 |
|
-0.3607 |
0.1426 |
-2.1201 |
| H4 |
0.1592 |
-1.3303 |
1.2180 |
|
1.1869 |
0.3165 |
-1.3303 |
| C5 |
-0.0550 |
-1.1904 |
0.1618 |
|
0.1676 |
-0.0335 |
-1.1904 |
| H6 |
0.1871 |
2.1187 |
-0.3460 |
|
-0.3675 |
0.1404 |
2.1187 |
| H7 |
0.1624 |
1.3353 |
1.2142 |
|
1.1826 |
0.3192 |
1.3353 |
| C8 |
-0.0547 |
1.1909 |
0.1591 |
|
0.1649 |
-0.0335 |
1.1909 |
| H9 |
-1.9033 |
1.1518 |
-0.9706 |
|
-0.7143 |
-2.0136 |
1.1518 |
| H10 |
-2.1581 |
1.1822 |
0.7479 |
|
1.0227 |
-2.0422 |
1.1822 |
| C11 |
-1.5228 |
0.7754 |
-0.0286 |
|
0.1701 |
-1.5136 |
0.7754 |
| H12 |
-2.1620 |
-1.1868 |
0.7385 |
|
1.0139 |
-2.0474 |
-1.1868 |
| H13 |
-1.8961 |
-1.1480 |
-0.9782 |
|
-0.7228 |
-2.0075 |
-1.1480 |
| C14 |
-1.5222 |
-0.7757 |
-0.0319 |
|
0.1667 |
-1.5134 |
-0.7757 |
| H15 |
2.7351 |
0.8754 |
-0.3352 |
|
-0.6888 |
2.6681 |
0.8754 |
| H16 |
2.7352 |
-0.8761 |
-0.3336 |
|
-0.6871 |
2.6684 |
-0.8761 |
| H17 |
2.3251 |
0.0010 |
1.1281 |
|
0.8155 |
2.4523 |
0.0010 |
| C18 |
2.2215 |
-0.0000 |
0.0475 |
|
-0.2424 |
2.2087 |
-0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
H16 |
H17 |
C18 |
| H1 |
|
1.0890 |
2.4432 |
3.0244 |
2.1355 |
2.4423 |
3.0242 |
2.1358 |
2.8841 |
3.7899 |
2.7457 |
3.7877 |
2.8734 |
2.7425 |
2.4810 |
2.4807 |
3.0450 |
2.1335 |
| C2 |
1.0890 |
| 2.1941 |
2.1462 |
1.5303 |
2.1940 |
2.1462 |
1.5304 |
2.9615 |
3.3327 |
2.4288 |
3.3344 |
2.9547 |
2.4275 |
2.1653 |
2.1653 |
2.1616 |
1.5214 |
| H3 |
2.4432 |
2.1941 |
| 1.7462 |
1.0837 |
4.2388 |
3.7885 |
3.3571 |
3.9344 |
4.1943 |
3.3776 |
2.7489 |
2.3872 |
2.1973 |
3.9318 |
2.8344 |
3.3492 |
2.9627 |
| H4 |
3.0244 |
2.1462 |
1.7462 |
|
1.0868 |
3.7872 |
2.6656 |
2.7429 |
3.8993 |
3.4501 |
2.9694 |
2.3746 |
3.0135 |
2.1673 |
3.7301 |
3.0413 |
2.5440 |
2.7190 |
| C5 |
2.1355 |
1.5303 |
1.0837 |
1.0868 |
| 3.3565 |
2.7448 |
2.3813 |
3.1912 |
3.2242 |
2.4607 |
2.1845 |
2.1659 |
1.5369 |
3.5071 |
2.8512 |
2.8316 |
2.5715 |
| H6 |
2.4423 |
2.1940 |
4.2388 |
3.7872 |
3.3565 |
| 1.7460 |
1.0837 |
2.3864 |
2.7520 |
2.1975 |
4.1977 |
3.9256 |
3.3761 |
2.8352 |
3.9322 |
3.3509 |
2.9635 |
| H7 |
3.0242 |
2.1462 |
3.7885 |
2.6656 |
2.7448 |
1.7460 |
|
1.0868 |
3.0123 |
2.3718 |
2.1675 |
3.4627 |
3.9001 |
2.9744 |
3.0383 |
3.7290 |
2.5426 |
2.7174 |
| C8 |
2.1358 |
1.5304 |
3.3571 |
2.7429 |
2.3813 |
1.0837 |
1.0868 |
| 2.1669 |
2.1842 |
1.5373 |
3.2295 |
3.1866 |
2.4612 |
2.8508 |
3.5070 |
2.8316 |
2.5713 |
| H9 |
2.8841 |
2.9615 |
3.9344 |
3.8993 |
3.1912 |
2.3864 |
3.0123 |
2.1669 |
| 1.7375 |
1.0834 |
2.9080 |
2.2997 |
2.1775 |
4.6899 |
5.1024 |
4.8588 |
4.4019 |
| H10 |
3.7899 |
3.3327 |
4.1943 |
3.4501 |
3.2242 |
2.7520 |
2.3718 |
2.1842 |
1.7375 |
|
1.0825 |
2.3690 |
2.9116 |
2.2013 |
5.0210 |
5.4176 |
4.6517 |
4.5900 |
| C11 |
2.7457 |
2.4288 |
3.3776 |
2.9694 |
2.4607 |
2.1975 |
2.1675 |
1.5373 |
1.0834 |
1.0825 |
| 2.2016 |
2.1773 |
1.5511 |
4.2702 |
4.5773 |
4.0919 |
3.8245 |
| H12 |
3.7877 |
3.3344 |
2.7489 |
2.3746 |
2.1845 |
4.1977 |
3.4627 |
3.2295 |
2.9080 |
2.3690 |
2.2016 |
| 1.7376 |
1.0825 |
5.4211 |
5.0228 |
4.6580 |
4.5936 |
| H13 |
2.8734 |
2.9547 |
2.3872 |
3.0135 |
2.1659 |
3.9256 |
3.9001 |
3.1866 |
2.2997 |
2.9116 |
2.1773 |
1.7376 |
|
1.0835 |
5.0947 |
4.6839 |
4.8555 |
4.3960 |
| C14 |
2.7425 |
2.4275 |
2.1973 |
2.1673 |
1.5369 |
3.3761 |
2.9744 |
2.4612 |
2.1775 |
2.2013 |
1.5511 |
1.0825 |
1.0835 |
| 4.5764 |
4.2693 |
4.0928 |
3.8240 |
| H15 |
2.4810 |
2.1653 |
3.9318 |
3.7301 |
3.5071 |
2.8352 |
3.0383 |
2.8508 |
4.6899 |
5.0210 |
4.2702 |
5.4211 |
5.0947 |
4.5764 |
| 1.7516 |
1.7533 |
1.0848 |
| H16 |
2.4807 |
2.1653 |
2.8344 |
3.0413 |
2.8512 |
3.9322 |
3.7290 |
3.5070 |
5.1024 |
5.4176 |
4.5773 |
5.0228 |
4.6839 |
4.2693 |
1.7516 |
| 1.7533 |
1.0848 |
| H17 |
3.0450 |
2.1616 |
3.3492 |
2.5440 |
2.8316 |
3.3509 |
2.5426 |
2.8316 |
4.8588 |
4.6517 |
4.0919 |
4.6580 |
4.8555 |
4.0928 |
1.7533 |
1.7533 |
|
1.0856 |
| C18 |
2.1335 |
1.5214 |
2.9627 |
2.7190 |
2.5715 |
2.9635 |
2.7174 |
2.5713 |
4.4019 |
4.5900 |
3.8245 |
4.5936 |
4.3960 |
3.8240 |
1.0848 |
1.0848 |
1.0856 |
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Maximum atom distance is 5.4211Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C5 |
C14 |
104.642 |
|
C2 |
C8 |
C11 |
104.694 |
|
C5 |
C2 |
C8 |
102.159 |
|
C5 |
C2 |
C18 |
114.840 |
|
C5 |
C14 |
C11 |
105.658 |
|
C8 |
C2 |
C18 |
114.825 |
|
C8 |
C11 |
C14 |
105.675 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C5 |
108.046 |
|
H1 |
C2 |
C8 |
108.060 |
|
H1 |
C2 |
C18 |
108.494 |
|
C2 |
C5 |
H3 |
113.036 |
|
C2 |
C5 |
H4 |
109.007 |
|
C2 |
C8 |
H6 |
113.020 |
|
C2 |
C8 |
H7 |
108.999 |
|
C2 |
C18 |
H15 |
111.267 |
|
C2 |
C18 |
H16 |
111.267 |
|
C2 |
C18 |
H17 |
110.921 |
|
H3 |
C5 |
H4 |
107.120 |
|
H3 |
C5 |
C14 |
112.809 |
|
H4 |
C5 |
C14 |
110.204 |
|
C5 |
C14 |
H12 |
111.844 |
|
C5 |
C14 |
H13 |
110.292 |
|
H6 |
C8 |
H7 |
107.108 |
|
H6 |
C8 |
C11 |
112.803 |
|
H7 |
C8 |
C11 |
110.195 |
|
C8 |
C11 |
H9 |
110.345 |
|
C8 |
C11 |
H10 |
111.793 |
|
H9 |
C11 |
H10 |
106.679 |
|
H9 |
C11 |
C14 |
110.222 |
|
H10 |
C11 |
C14 |
112.181 |
|
C11 |
C14 |
H12 |
112.210 |
|
C11 |
C14 |
H13 |
110.201 |
|
H12 |
C14 |
H13 |
106.687 |
|
H15 |
C18 |
H16 |
107.676 |
|
H15 |
C18 |
H17 |
107.771 |
|
H16 |
C18 |
H17 |
107.772 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.