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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H13N (cyclohexanamine)
1A C1
1910171554
InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2 INChIKey=PAFZNILMFXTMIY-UHFFFAOYSA-N
B3PW91/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.8793 |
0.0139 |
0.2845 |
|
-1.8771 |
0.0450 |
0.2951 |
| C2 |
1.1802 |
-1.2515 |
-0.2150 |
|
-1.2014 |
-1.2329 |
-0.2047 |
| C3 |
-0.3021 |
-1.2647 |
0.1615 |
|
0.2826 |
-1.2690 |
0.1634 |
| C4 |
-1.0339 |
-0.0138 |
-0.3270 |
|
1.0317 |
-0.0314 |
-0.3328 |
| C5 |
-0.3216 |
1.2501 |
0.1773 |
|
0.3427 |
1.2452 |
0.1719 |
| C6 |
1.1608 |
1.2731 |
-0.2021 |
|
-1.1413 |
1.2911 |
-0.1991 |
| N7 |
-2.4491 |
-0.1065 |
0.0289 |
|
2.4472 |
-0.1459 |
0.0153 |
| H8 |
2.9331 |
0.0238 |
-0.0404 |
|
-2.9325 |
0.0710 |
-0.0238 |
| H9 |
1.8954 |
0.0088 |
1.3906 |
|
-1.8870 |
0.0431 |
1.4013 |
| H10 |
1.2754 |
-1.3080 |
-1.3155 |
|
-1.3038 |
-1.2909 |
-1.3045 |
| H11 |
1.6807 |
-2.1498 |
0.1832 |
|
-1.7140 |
-2.1219 |
0.1988 |
| H12 |
-0.8080 |
-2.1571 |
-0.2400 |
|
0.7718 |
-2.1705 |
-0.2385 |
| H13 |
-0.3992 |
-1.3197 |
1.2638 |
|
0.3851 |
-1.3225 |
1.2653 |
| H14 |
-0.9874 |
-0.0103 |
-1.4337 |
|
0.9789 |
-0.0301 |
-1.4393 |
| H15 |
-0.4216 |
1.2892 |
1.2798 |
|
0.4496 |
1.2857 |
1.2738 |
| H16 |
-0.8341 |
2.1469 |
-0.2138 |
|
0.8673 |
2.1326 |
-0.2246 |
| H17 |
1.6464 |
2.1764 |
0.2035 |
|
-1.6100 |
2.2032 |
0.2067 |
| H18 |
1.2528 |
1.3413 |
-1.3023 |
|
-1.2385 |
1.3577 |
-1.2990 |
| H19 |
-2.9334 |
0.7310 |
-0.3014 |
|
2.9430 |
0.6828 |
-0.3202 |
| H20 |
-2.5322 |
-0.0696 |
1.0486 |
|
2.5367 |
-0.1076 |
1.0344 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5295 |
2.5315 |
2.9768 |
2.5266 |
1.5293 |
4.3376 |
1.1028 |
1.1062 |
2.1615 |
2.1751 |
3.4943 |
2.8159 |
3.3423 |
2.8126 |
3.4872 |
2.1765 |
2.1616 |
4.9010 |
4.4779 |
| C2 |
1.5295 |
|
1.5294 |
2.5390 |
2.9440 |
2.5247 |
3.8134 |
2.1748 |
2.1628 |
1.1061 |
1.1027 |
2.1849 |
2.1647 |
2.7793 |
3.3548 |
3.9505 |
3.4847 |
2.8125 |
4.5672 |
4.0957 |
| C3 |
2.5315 |
1.5294 |
|
1.5294 |
2.5150 |
2.9518 |
2.4431 |
3.4882 |
2.8217 |
2.1614 |
2.1715 |
1.1016 |
1.1080 |
2.1420 |
2.7906 |
3.4733 |
3.9547 |
3.3693 |
3.3349 |
2.6811 |
| C4 |
2.9768 |
2.5390 |
1.5294 |
|
1.5360 |
2.5472 |
1.4622 |
3.9775 |
3.3958 |
2.8258 |
3.4917 |
2.1570 |
2.1538 |
1.1077 |
2.1574 |
2.1729 |
3.5018 |
2.8314 |
2.0405 |
2.0347 |
| C5 |
2.5266 |
2.9440 |
2.5150 |
1.5360 |
|
1.5303 |
2.5276 |
3.4849 |
2.8157 |
3.3649 |
3.9457 |
3.4670 |
2.7912 |
2.1511 |
1.1078 |
1.1045 |
2.1753 |
2.1625 |
2.7056 |
2.7180 |
| C6 |
1.5293 |
2.5247 |
2.9518 |
2.5472 |
1.5303 |
| 3.8714 |
2.1744 |
2.1622 |
2.8134 |
3.4835 |
3.9553 |
3.3624 |
2.7891 |
2.1680 |
2.1779 |
1.1028 |
1.1062 |
4.1311 |
4.1237 |
| N7 |
4.3376 |
3.8134 |
2.4431 |
1.4622 |
2.5276 |
3.8714 |
| 5.3842 |
4.5544 |
4.1380 |
4.6102 |
2.6402 |
2.6831 |
2.0700 |
2.7611 |
2.7830 |
4.6920 |
4.1919 |
1.0223 |
1.0237 |
| H8 |
1.1028 |
2.1748 |
3.4882 |
3.9775 |
3.4849 |
2.1744 |
5.3842 |
| 1.7677 |
2.4794 |
2.5185 |
4.3350 |
3.8224 |
4.1609 |
3.8207 |
4.3278 |
2.5197 |
2.4802 |
5.9148 |
5.5735 |
| H9 |
1.1062 |
2.1628 |
2.8217 |
3.3958 |
2.8157 |
2.1622 |
4.5544 |
1.7677 |
| 3.0727 |
2.4826 |
3.8287 |
2.6545 |
4.0359 |
2.6495 |
3.8205 |
2.4839 |
3.0725 |
5.1674 |
4.4415 |
| H10 |
2.1615 |
1.1061 |
2.1614 |
2.8258 |
3.3649 |
2.8134 |
4.1380 |
2.4794 |
3.0727 |
| 1.7660 |
2.4937 |
3.0753 |
2.6112 |
4.0448 |
4.1953 |
3.8192 |
2.6494 |
4.7854 |
4.6497 |
| H11 |
2.1751 |
1.1027 |
2.1715 |
3.4917 |
3.9457 |
3.4835 |
4.6102 |
2.5185 |
2.4826 |
1.7660 |
| 2.5245 |
2.4865 |
3.7830 |
4.1771 |
4.9944 |
4.3264 |
3.8180 |
5.4611 |
4.7775 |
| H12 |
3.4943 |
2.1849 |
1.1016 |
2.1570 |
3.4670 |
3.9553 |
2.6402 |
4.3350 |
3.8287 |
2.4937 |
2.5245 |
| 1.7691 |
2.4630 |
3.7863 |
4.3043 |
5.0001 |
4.1970 |
3.5865 |
2.9984 |
| H13 |
2.8159 |
2.1647 |
1.1080 |
2.1538 |
2.7912 |
3.3624 |
2.6831 |
3.8224 |
2.6545 |
3.0753 |
2.4865 |
1.7691 |
| 3.0558 |
2.6090 |
3.7935 |
4.1871 |
4.0491 |
3.6163 |
2.4816 |
| H14 |
3.3423 |
2.7793 |
2.1420 |
1.1077 |
2.1511 |
2.7891 |
2.0700 |
4.1609 |
4.0359 |
2.6112 |
3.7830 |
2.4630 |
3.0558 |
| 3.0614 |
2.4830 |
3.7946 |
2.6197 |
2.3704 |
2.9243 |
| H15 |
2.8126 |
3.3548 |
2.7906 |
2.1574 |
1.1078 |
2.1680 |
2.7611 |
3.8207 |
2.6495 |
4.0448 |
4.1771 |
3.7863 |
2.6090 |
3.0614 |
| 1.7711 |
2.4945 |
3.0780 |
3.0201 |
2.5208 |
| H16 |
3.4872 |
3.9505 |
3.4733 |
2.1729 |
1.1045 |
2.1779 |
2.7830 |
4.3278 |
3.8205 |
4.1953 |
4.9944 |
4.3043 |
3.7935 |
2.4830 |
1.7711 |
| 2.5155 |
2.4879 |
2.5337 |
3.0643 |
| H17 |
2.1765 |
3.4847 |
3.9547 |
3.5018 |
2.1753 |
1.1028 |
4.6920 |
2.5197 |
2.4839 |
3.8192 |
4.3264 |
5.0001 |
4.1871 |
3.7946 |
2.4945 |
2.5155 |
| 1.7663 |
4.8290 |
4.8186 |
| H18 |
2.1616 |
2.8125 |
3.3693 |
2.8314 |
2.1625 |
1.1062 |
4.1919 |
2.4802 |
3.0725 |
2.6494 |
3.8180 |
4.1970 |
4.0491 |
2.6197 |
3.0780 |
2.4879 |
1.7663 |
| 4.3473 |
4.6737 |
| H19 |
4.9010 |
4.5672 |
3.3349 |
2.0405 |
2.7056 |
4.1311 |
1.0223 |
5.9148 |
5.1674 |
4.7854 |
5.4611 |
3.5865 |
3.6163 |
2.3704 |
3.0201 |
2.5337 |
4.8290 |
4.3473 |
| 1.6200 |
| H20 |
4.4779 |
4.0957 |
2.6811 |
2.0347 |
2.7180 |
4.1237 |
1.0237 |
5.5735 |
4.4415 |
4.6497 |
4.7775 |
2.9984 |
2.4816 |
2.9243 |
2.5208 |
3.0643 |
4.8186 |
4.6737 |
1.6200 |
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Maximum atom distance is 5.9148Å
between atoms H8 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.702 |
|
C1 |
C6 |
C5 |
111.336 |
|
C2 |
C1 |
C6 |
111.259 |
|
C2 |
C3 |
C4 |
112.213 |
|
C3 |
C4 |
C5 |
110.261 |
|
C3 |
C4 |
N7 |
109.482 |
|
C4 |
C5 |
C6 |
112.348 |
|
C5 |
C4 |
N7 |
114.905 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.138 |
|
C1 |
C2 |
H11 |
110.399 |
|
C1 |
C6 |
H17 |
110.519 |
|
C1 |
C6 |
H18 |
109.153 |
|
C2 |
C1 |
H8 |
110.365 |
|
C2 |
C1 |
H9 |
109.231 |
|
C2 |
C3 |
H12 |
111.249 |
|
C2 |
C3 |
H13 |
109.286 |
|
C3 |
C2 |
H10 |
109.142 |
|
C3 |
C2 |
H11 |
110.122 |
|
C3 |
C4 |
H14 |
107.557 |
|
C4 |
C3 |
H12 |
109.053 |
|
C4 |
C3 |
H13 |
108.447 |
|
C4 |
C5 |
H15 |
108.295 |
|
C4 |
C5 |
H16 |
109.678 |
|
C4 |
N7 |
H19 |
109.145 |
|
C4 |
N7 |
H20 |
108.585 |
|
C5 |
C4 |
H14 |
107.815 |
|
C5 |
C6 |
H17 |
110.347 |
|
C5 |
C6 |
H18 |
109.154 |
|
C6 |
C1 |
H8 |
110.353 |
|
C6 |
C1 |
H9 |
109.197 |
|
C6 |
C5 |
H15 |
109.489 |
|
C6 |
C5 |
H16 |
110.457 |
|
N7 |
C4 |
H14 |
106.499 |
|
H8 |
C1 |
H9 |
106.300 |
|
H10 |
C2 |
H11 |
106.172 |
|
H12 |
C3 |
H13 |
106.388 |
|
H15 |
C5 |
H16 |
106.373 |
|
H17 |
C6 |
H18 |
106.182 |
|
H19 |
N7 |
H20 |
104.707 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.