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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
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.8711 |
0.0144 |
0.2887 |
|
-1.8689 |
0.0471 |
0.2989 |
| C2 |
1.1770 |
-1.2472 |
-0.2160 |
|
-1.1993 |
-1.2274 |
-0.2065 |
| C3 |
-0.3020 |
-1.2616 |
0.1593 |
|
0.2813 |
-1.2662 |
0.1608 |
| C4 |
-1.0264 |
-0.0130 |
-0.3286 |
|
1.0242 |
-0.0314 |
-0.3341 |
| C5 |
-0.3215 |
1.2466 |
0.1772 |
|
0.3437 |
1.2413 |
0.1723 |
| C6 |
1.1563 |
1.2688 |
-0.2043 |
|
-1.1356 |
1.2879 |
-0.2011 |
| N7 |
-2.4356 |
-0.1018 |
0.0345 |
|
2.4337 |
-0.1434 |
0.0214 |
| H8 |
2.9137 |
0.0245 |
-0.0281 |
|
-2.9130 |
0.0743 |
-0.0123 |
| H9 |
1.8768 |
0.0099 |
1.3808 |
|
-1.8688 |
0.0453 |
1.3910 |
| H10 |
1.2719 |
-1.2983 |
-1.3027 |
|
-1.3011 |
-1.2795 |
-1.2925 |
| H11 |
1.6709 |
-2.1345 |
0.1790 |
|
-1.7061 |
-2.1052 |
0.1934 |
| H12 |
-0.8000 |
-2.1406 |
-0.2449 |
|
0.7619 |
-2.1546 |
-0.2440 |
| H13 |
-0.3983 |
-1.3184 |
1.2474 |
|
0.3826 |
-1.3220 |
1.2485 |
| H14 |
-0.9863 |
-0.0085 |
-1.4203 |
|
0.9781 |
-0.0288 |
-1.4257 |
| H15 |
-0.4170 |
1.2838 |
1.2659 |
|
0.4459 |
1.2795 |
1.2604 |
| H16 |
-0.8282 |
2.1318 |
-0.2108 |
|
0.8633 |
2.1169 |
-0.2206 |
| H17 |
1.6351 |
2.1617 |
0.1966 |
|
-1.5969 |
2.1898 |
0.2002 |
| H18 |
1.2465 |
1.3300 |
-1.2909 |
|
-1.2307 |
1.3481 |
-1.2874 |
| H19 |
-2.9351 |
0.7049 |
-0.3123 |
|
2.9449 |
0.6538 |
-0.3301 |
| H20 |
-2.5280 |
-0.0809 |
1.0409 |
|
2.5319 |
-0.1216 |
1.0273 |
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 |
|
1.5258 |
2.5233 |
2.9626 |
2.5175 |
1.5256 |
4.3157 |
1.0898 |
1.0921 |
2.1482 |
2.1609 |
3.4732 |
2.8010 |
3.3295 |
2.7932 |
3.4668 |
2.1622 |
2.1486 |
4.8926 |
4.4639 |
| C2 |
1.5258 |
|
1.5259 |
2.5280 |
2.9358 |
2.5161 |
3.7981 |
2.1608 |
2.1494 |
1.0920 |
1.0896 |
2.1696 |
2.1513 |
2.7685 |
3.3381 |
3.9292 |
3.4643 |
2.7933 |
4.5529 |
4.0825 |
| C3 |
2.5233 |
1.5259 |
|
1.5237 |
2.5083 |
2.9431 |
2.4316 |
3.4684 |
2.8029 |
2.1485 |
2.1574 |
1.0881 |
1.0938 |
2.1292 |
2.7779 |
3.4539 |
3.9336 |
3.3493 |
3.3200 |
2.6695 |
| C4 |
2.9626 |
2.5280 |
1.5237 |
|
1.5294 |
2.5343 |
1.4579 |
3.9517 |
3.3691 |
2.8076 |
3.4689 |
2.1412 |
2.1406 |
1.0925 |
2.1437 |
2.1572 |
3.4769 |
2.8100 |
2.0393 |
2.0335 |
| C5 |
2.5175 |
2.9358 |
2.5083 |
1.5294 |
|
1.5264 |
2.5116 |
3.4644 |
2.7947 |
3.3474 |
3.9244 |
3.4468 |
2.7803 |
2.1376 |
1.0935 |
1.0913 |
2.1602 |
2.1497 |
2.7137 |
2.7160 |
| C6 |
1.5256 |
2.5161 |
2.9431 |
2.5343 |
1.5264 |
| 3.8519 |
2.1604 |
2.1486 |
2.7946 |
3.4632 |
3.9310 |
3.3493 |
2.7751 |
2.1534 |
2.1640 |
1.0896 |
1.0921 |
4.1315 |
4.1166 |
| N7 |
4.3157 |
3.7981 |
2.4316 |
1.4579 |
2.5116 |
3.8519 |
| 5.3511 |
4.5191 |
4.1189 |
4.5843 |
2.6287 |
2.6649 |
2.0557 |
2.7406 |
2.7628 |
4.6605 |
4.1671 |
1.0102 |
1.0109 |
| H8 |
1.0898 |
2.1608 |
3.4684 |
3.9517 |
3.4644 |
2.1604 |
5.3511 |
| 1.7494 |
2.4637 |
2.4998 |
4.3042 |
3.7947 |
4.1411 |
3.7887 |
4.2983 |
2.5005 |
2.4654 |
5.8951 |
5.5467 |
| H9 |
1.0921 |
2.1494 |
2.8029 |
3.3691 |
2.7947 |
2.1486 |
4.5191 |
1.7494 |
| 3.0461 |
2.4668 |
3.7991 |
2.6379 |
4.0055 |
2.6264 |
3.7885 |
2.4680 |
3.0460 |
5.1482 |
4.4189 |
| H10 |
2.1482 |
1.0920 |
2.1485 |
2.8076 |
3.3474 |
2.7946 |
4.1189 |
2.4637 |
3.0461 |
| 1.7475 |
2.4741 |
3.0485 |
2.6032 |
4.0147 |
4.1675 |
3.7883 |
2.6285 |
4.7636 |
4.6275 |
| H11 |
2.1609 |
1.0896 |
2.1574 |
3.4689 |
3.9244 |
3.4632 |
4.5843 |
2.4998 |
2.4668 |
1.7475 |
| 2.5069 |
2.4676 |
3.7600 |
4.1503 |
4.9597 |
4.2964 |
3.7873 |
5.4331 |
4.7529 |
| H12 |
3.4732 |
2.1696 |
1.0881 |
2.1412 |
3.4468 |
3.9310 |
2.6287 |
4.3042 |
3.7991 |
2.4741 |
2.5069 |
| 1.7505 |
2.4418 |
3.7624 |
4.2727 |
4.9633 |
4.1627 |
3.5581 |
2.9803 |
| H13 |
2.8010 |
2.1513 |
1.0938 |
2.1406 |
2.7803 |
3.3493 |
2.6649 |
3.7947 |
2.6379 |
3.0485 |
2.4676 |
1.7505 |
| 3.0296 |
2.6023 |
3.7703 |
4.1654 |
4.0203 |
3.6002 |
2.4717 |
| H14 |
3.3295 |
2.7685 |
2.1292 |
1.0925 |
2.1376 |
2.7751 |
2.0557 |
4.1411 |
4.0055 |
2.6032 |
3.7600 |
2.4418 |
3.0296 |
| 3.0348 |
2.4636 |
3.7678 |
2.6065 |
2.3526 |
2.9052 |
| H15 |
2.7932 |
3.3381 |
2.7779 |
2.1437 |
1.0935 |
2.1534 |
2.7406 |
3.7887 |
2.6264 |
4.0147 |
4.1503 |
3.7624 |
2.6023 |
3.0348 |
| 1.7518 |
2.4750 |
3.0507 |
3.0276 |
2.5237 |
| H16 |
3.4668 |
3.9292 |
3.4539 |
2.1572 |
1.0913 |
2.1640 |
2.7628 |
4.2983 |
3.7885 |
4.1675 |
4.9597 |
4.2727 |
3.7703 |
2.4636 |
1.7518 |
| 2.4969 |
2.4726 |
2.5467 |
3.0582 |
| H17 |
2.1622 |
3.4643 |
3.9336 |
3.4769 |
2.1602 |
1.0896 |
4.6605 |
2.5005 |
2.4680 |
3.7883 |
4.2964 |
4.9633 |
4.1654 |
3.7678 |
2.4750 |
2.4969 |
| 1.7480 |
4.8237 |
4.8035 |
| H18 |
2.1486 |
2.7933 |
3.3493 |
2.8100 |
2.1497 |
1.0921 |
4.1671 |
2.4654 |
3.0460 |
2.6285 |
3.7873 |
4.1627 |
4.0203 |
2.6065 |
3.0507 |
2.4726 |
1.7480 |
| 4.3398 |
4.6557 |
| H19 |
4.8926 |
4.5529 |
3.3200 |
2.0393 |
2.7137 |
4.1315 |
1.0102 |
5.8951 |
5.1482 |
4.7636 |
5.4331 |
3.5581 |
3.6002 |
2.3526 |
3.0276 |
2.5467 |
4.8237 |
4.3398 |
| 1.6169 |
| H20 |
4.4639 |
4.0825 |
2.6695 |
2.0335 |
2.7160 |
4.1166 |
1.0109 |
5.5467 |
4.4189 |
4.6275 |
4.7529 |
2.9803 |
2.4717 |
2.9052 |
2.5237 |
3.0582 |
4.8035 |
4.6557 |
1.6169 |
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Maximum atom distance is 5.8951Å
between atoms H8 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.550 |
|
C1 |
C6 |
C5 |
111.151 |
|
C2 |
C1 |
C6 |
111.089 |
|
C2 |
C3 |
C4 |
111.980 |
|
C3 |
C4 |
C5 |
110.480 |
|
C3 |
C4 |
N7 |
109.262 |
|
C4 |
C5 |
C6 |
112.058 |
|
C5 |
C4 |
N7 |
114.411 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.166 |
|
C1 |
C2 |
H11 |
110.313 |
|
C1 |
C6 |
H17 |
110.427 |
|
C1 |
C6 |
H18 |
109.207 |
|
C2 |
C1 |
H8 |
110.288 |
|
C2 |
C1 |
H9 |
109.258 |
|
C2 |
C3 |
H12 |
111.085 |
|
C2 |
C3 |
H13 |
109.301 |
|
C3 |
C2 |
H10 |
109.183 |
|
C3 |
C2 |
H11 |
110.028 |
|
C3 |
C4 |
H14 |
107.813 |
|
C4 |
C3 |
H12 |
108.994 |
|
C4 |
C3 |
H13 |
108.615 |
|
C4 |
C5 |
H15 |
108.482 |
|
C4 |
C5 |
H16 |
109.667 |
|
C4 |
N7 |
H19 |
110.110 |
|
C4 |
N7 |
H20 |
109.572 |
|
C5 |
C4 |
H14 |
108.067 |
|
C5 |
C6 |
H17 |
110.207 |
|
C5 |
C6 |
H18 |
109.236 |
|
C6 |
C1 |
H8 |
110.279 |
|
C6 |
C1 |
H9 |
109.208 |
|
C6 |
C5 |
H15 |
109.446 |
|
C6 |
C5 |
H16 |
110.415 |
|
N7 |
C4 |
H14 |
106.532 |
|
H8 |
C1 |
H9 |
106.605 |
|
H10 |
C2 |
H11 |
106.458 |
|
H12 |
C3 |
H13 |
106.696 |
|
H15 |
C5 |
H16 |
106.604 |
|
H17 |
C6 |
H18 |
106.491 |
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H19 |
N7 |
H20 |
106.265 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.