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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
Maximum atom distance is 5.9148Å between atoms H8 and H19.
picture of cyclohexanamine
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.