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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 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 |
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Maximum atom distance is 6.0009Å
between atoms H8 and H19.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.