return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

SVWN/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.8684 -0.0047 0.2903   -1.8664 0.0239 0.3019
C2 1.1596 -1.2512 -0.2223   -1.1793 -1.2348 -0.2106
C3 -0.3143 -1.2476 0.1556   0.2969 -1.2515 0.1582
C4 -1.0261 0.0064 -0.3288   1.0240 -0.0098 -0.3352
C5 -0.2982 1.2492 0.1896   0.3177 1.2454 0.1833
C6 1.1725 1.2559 -0.2037   -1.1551 1.2723 -0.2010
N7 -2.4217 -0.0645 0.0341   2.4207 -0.1001 0.0194
H8 2.9320 -0.0091 -0.0150   -2.9318 0.0340 0.0031
H9 1.8567 -0.0119 1.4014   -1.8479 0.0204 1.4128
H10 1.2469 -1.2846 -1.3292   -1.2739 -1.2708 -1.3168
H11 1.6532 -2.1653 0.1587   -1.6838 -2.1402 0.1767
H12 -0.8439 -2.1329 -0.2412   0.8110 -2.1460 -0.2387
H13 -0.4078 -1.2861 1.2654   0.3967 -1.2875 1.2675
H14 -0.9629 0.0175 -1.4408   0.9541 -0.0018 -1.4467
H15 -0.3888 1.2526 1.2985   0.4152 1.2513 1.2915
H16 -0.8144 2.1594 -0.1756   0.8449 2.1466 -0.1884
H17 1.6779 2.1610 0.1828   -1.6448 2.1861 0.1853
H18 1.2510 1.2997 -1.3114   -1.2398 1.3134 -1.3084
H19 -3.0214 0.6728 -0.3366   3.0289 0.6270 -0.3577
H20 -2.5979 -0.2696 1.0196   2.6000 -0.3043 1.0045
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 1.5228 2.5154 2.9600 2.5053 1.5223 4.2982 1.1065 1.1111 2.1558 2.1753 3.4884 2.7881 3.3187 2.7734 3.4782 2.1767 2.1560 4.9762 4.5332
C2 1.5228 1.5216 2.5240 2.9236 2.5072 3.7815 2.1742 2.1582 1.1109 1.1064 2.1891 2.1612 2.7568 3.3135 3.9410 3.4751 2.7753 4.6040 4.0774
C3 2.5154 1.5216 1.5212 2.4971 2.9337 2.4198 3.4787 2.7914 2.1549 2.1710 1.1054 1.1143 2.1377 2.7500 3.4594 3.9482 3.3303 3.3554 2.6302
C4 2.9600 2.5240 1.5212 1.5308 2.5319 1.4438 3.9705 3.3622 2.7990 3.4832 2.1489 2.1435 1.1138 2.1465 2.1688 3.4951 2.7970 2.1037 2.0893
C5 2.5053 2.9236 2.4971 1.5308 1.5223 2.5019 3.4726 2.7752 3.3338 3.9329 3.4529 2.7563 2.1488 1.1126 1.1083 2.1763 2.1577 2.8329 2.8783
C6 1.5223 2.5072 2.9337 2.5319 1.5223 3.8364 2.1752 2.1567 2.7796 3.4737 3.9435 3.3342 2.7611 2.1665 2.1828 1.1064 1.1114 4.2363 4.2473
N7 4.2982 3.7815 2.4198 1.4438 2.5019 3.8364 5.3542 4.4918 4.0995 4.5862 2.6160 2.6579 2.0760 2.7325 2.7520 4.6671 4.1425 1.0202 1.0219
H8 1.1065 2.1742 3.4787 3.9705 3.4726 2.1752 5.3542 1.7783 2.4886 2.5129 4.3381 3.7979 4.1477 3.7874 4.3317 2.5142 2.4939 6.0009 5.6319
H9 1.1111 2.1582 2.7914 3.3622 2.7752 2.1567 4.4918 1.7783 3.0737 2.4946 3.8066 2.6019 4.0036 2.5790 3.7862 2.4976 3.0735 5.2235 4.4783
H10 2.1558 1.1109 2.1549 2.7990 3.3338 2.7796 4.0995 2.4886 3.0737 1.7761 2.5050 3.0773 2.5674 4.0022 4.1763 3.7874 2.5844 4.7995 4.6184
H11 2.1753 1.1064 2.1710 3.4832 3.9329 3.4737 4.5862 2.5129 2.4946 1.7761 2.5291 2.4990 3.7639 4.1413 4.9904 4.3265 3.7855 5.4911 4.7336
H12 3.4884 2.1891 1.1054 2.1489 3.4529 3.9435 2.6160 4.3381 3.8066 2.5050 2.5291 1.7824 2.4652 3.7469 4.2930 4.9977 4.1614 3.5529 2.8527
H13 2.7881 2.1612 1.1143 2.1435 2.7563 3.3342 2.6579 3.7979 2.6019 3.0773 2.4990 1.7824 3.0546 2.5390 3.7568 4.1719 4.0097 3.6380 2.4270
H14 3.3187 2.7568 2.1377 1.1138 2.1488 2.7611 2.0760 4.1477 4.0036 2.5674 3.7639 2.4652 3.0546 3.0592 2.4921 3.7689 2.5617 2.4261 2.9680
H15 2.7734 3.3135 2.7500 2.1465 1.1126 2.1665 2.7325 3.7874 2.5790 4.0022 4.1413 3.7469 2.5390 3.0592 1.7823 2.5182 3.0826 3.1529 2.6973
H16 3.4782 3.9410 3.4594 2.1688 1.1083 2.1828 2.7520 4.3317 3.7862 4.1763 4.9904 4.2930 3.7568 2.4921 1.7823 2.5179 2.5089 2.6659 3.2419
H17 2.1767 3.4751 3.9482 3.4951 2.1763 1.1064 4.6671 2.5142 2.4976 3.7874 4.3265 4.9977 4.1719 3.7689 2.5182 2.5179 1.7767 4.9566 4.9891
H18 2.1560 2.7753 3.3303 2.7970 2.1577 1.1114 4.1425 2.4939 3.0735 2.5844 3.7855 4.1614 4.0097 2.5617 3.0826 2.5089 1.7767 4.4268 4.7656
H19 4.9762 4.6040 3.3554 2.1037 2.8329 4.2363 1.0202 6.0009 5.2235 4.7995 5.4911 3.5529 3.6380 2.4261 3.1529 2.6659 4.9566 4.4268 1.7050
H20 4.5332 4.0774 2.6302 2.0893 2.8783 4.2473 1.0219 5.6319 4.4783 4.6184 4.7336 2.8527 2.4270 2.9680 2.6973 3.2419 4.9891 4.7656 1.7050
Maximum atom distance is 6.0009Å 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 111.424 C1 C6 C5 110.744
C2 C1 C6 110.845 C2 C3 C4 112.097
C3 C4 C5 109.809 C3 C4 N7 109.376
C4 C5 C6 112.051 C5 C4 N7 114.485
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 108.870 C1 C2 H11 110.657
C1 C6 H17 110.808 C1 C6 H18 108.896
C2 C1 H8 110.560 C2 C1 H9 109.049
C2 C3 H12 111.904 C2 C3 H13 109.177
C3 C2 H10 108.884 C3 C2 H11 110.400
C3 C4 H14 107.434 C4 C3 H12 108.767
C4 C3 H13 107.844 C4 C5 H15 107.534
C4 C5 H16 109.490 C4 N7 H19 116.193
C4 N7 H20 114.768 C5 C4 H14 107.643
C5 C6 H17 110.773 C5 C6 H18 109.021
C6 C1 H8 110.682 C6 C1 H9 108.966
C6 C5 H15 109.642 C6 C5 H16 111.177
N7 C4 H14 107.835 H8 C1 H9 106.623
H10 C2 H11 106.452 H12 C3 H13 106.836
H15 C5 H16 106.741 H17 C6 H18 106.473
H19 N7 H20 113.210

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