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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 C9H20 (Nonane)
1A1 C2V
1910171554
InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3 INChIKey=BKIMMITUMNQMOS-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3613 |
|
0.3613 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2851 |
-0.4790 |
|
-0.4790 |
0.0000 |
1.2851 |
| C3 |
0.0000 |
-1.2851 |
-0.4790 |
|
-0.4790 |
0.0000 |
-1.2851 |
| C4 |
0.0000 |
2.5703 |
0.3610 |
|
0.3610 |
0.0000 |
2.5703 |
| C5 |
0.0000 |
-2.5703 |
0.3610 |
|
0.3610 |
0.0000 |
-2.5703 |
| C6 |
0.0000 |
3.8556 |
-0.4790 |
|
-0.4790 |
0.0000 |
3.8556 |
| C7 |
0.0000 |
-3.8556 |
-0.4790 |
|
-0.4790 |
0.0000 |
-3.8556 |
| C8 |
0.0000 |
5.1329 |
0.3691 |
|
0.3691 |
0.0000 |
5.1329 |
| C9 |
0.0000 |
-5.1329 |
0.3691 |
|
0.3691 |
0.0000 |
-5.1329 |
| H10 |
0.8845 |
0.0000 |
1.0298 |
|
1.0298 |
0.8845 |
-0.0000 |
| H11 |
-0.8845 |
0.0000 |
1.0298 |
|
1.0298 |
-0.8845 |
0.0000 |
| H12 |
0.8845 |
1.2850 |
-1.1474 |
|
-1.1474 |
0.8845 |
1.2850 |
| H13 |
-0.8845 |
1.2850 |
-1.1474 |
|
-1.1474 |
-0.8845 |
1.2850 |
| H14 |
-0.8845 |
-1.2850 |
-1.1474 |
|
-1.1474 |
-0.8845 |
-1.2850 |
| H15 |
0.8845 |
-1.2850 |
-1.1474 |
|
-1.1474 |
0.8845 |
-1.2850 |
| H16 |
0.8845 |
2.5714 |
1.0296 |
|
1.0296 |
0.8845 |
2.5714 |
| H17 |
-0.8845 |
2.5714 |
1.0296 |
|
1.0296 |
-0.8845 |
2.5714 |
| H18 |
-0.8845 |
-2.5714 |
1.0296 |
|
1.0296 |
-0.8845 |
-2.5714 |
| H19 |
0.8845 |
-2.5714 |
1.0296 |
|
1.0296 |
0.8845 |
-2.5714 |
| H20 |
-0.8840 |
3.8538 |
-1.1464 |
|
-1.1464 |
-0.8840 |
3.8538 |
| H21 |
0.8840 |
3.8538 |
-1.1464 |
|
-1.1464 |
0.8840 |
3.8538 |
| H22 |
0.8840 |
-3.8538 |
-1.1464 |
|
-1.1464 |
0.8840 |
-3.8538 |
| H23 |
-0.8840 |
-3.8538 |
-1.1464 |
|
-1.1464 |
-0.8840 |
-3.8538 |
| H24 |
0.0000 |
6.0392 |
-0.2607 |
|
-0.2607 |
0.0000 |
6.0392 |
| H25 |
-0.8904 |
5.1783 |
1.0216 |
|
1.0216 |
-0.8904 |
5.1783 |
| H26 |
0.8904 |
5.1783 |
1.0216 |
|
1.0216 |
0.8904 |
5.1783 |
| H27 |
0.0000 |
-6.0392 |
-0.2607 |
|
-0.2607 |
0.0000 |
-6.0392 |
| H28 |
0.8904 |
-5.1783 |
1.0216 |
|
1.0216 |
0.8904 |
-5.1783 |
| H29 |
-0.8904 |
-5.1783 |
1.0216 |
|
1.0216 |
-0.8904 |
-5.1783 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
H23 |
H24 |
H25 |
H26 |
H27 |
H28 |
H29 |
| C1 |
|
1.5354 |
1.5354 |
2.5703 |
2.5703 |
3.9461 |
3.9461 |
5.1329 |
5.1329 |
1.1087 |
1.1087 |
2.1702 |
2.1702 |
2.1702 |
2.1702 |
2.8002 |
2.8002 |
2.8002 |
2.8002 |
4.2316 |
4.2316 |
4.2316 |
4.2316 |
6.0712 |
5.2956 |
5.2956 |
6.0712 |
5.2956 |
5.2956 |
| C2 |
1.5354 |
| 2.5702 |
1.5353 |
3.9458 |
2.5705 |
5.1407 |
3.9401 |
6.4737 |
2.1703 |
2.1703 |
1.1087 |
1.1087 |
2.7991 |
2.7991 |
2.1708 |
2.1708 |
4.2344 |
4.2344 |
2.7973 |
2.7973 |
5.2569 |
5.2569 |
4.7591 |
4.2663 |
4.2663 |
7.3276 |
6.6948 |
6.6948 |
| C3 |
1.5354 |
2.5702 |
| 3.9458 |
1.5353 |
5.1407 |
2.5705 |
6.4737 |
3.9401 |
2.1703 |
2.1703 |
2.7991 |
2.7991 |
1.1087 |
1.1087 |
4.2344 |
4.2344 |
2.1708 |
2.1708 |
5.2569 |
5.2569 |
2.7973 |
2.7973 |
7.3276 |
6.6948 |
6.6948 |
4.7591 |
4.2663 |
4.2663 |
| C4 |
2.5703 |
1.5353 |
3.9458 |
| 5.1405 |
1.5355 |
6.4805 |
2.5626 |
7.7031 |
2.7993 |
2.7993 |
2.1701 |
2.1701 |
4.2333 |
4.2333 |
1.1088 |
1.1088 |
5.2598 |
5.2598 |
2.1682 |
2.1682 |
6.6575 |
6.6575 |
3.5242 |
2.8339 |
2.8339 |
8.6319 |
7.8275 |
7.8275 |
| C5 |
2.5703 |
3.9458 |
1.5353 |
5.1405 |
| 6.4805 |
1.5355 |
7.7031 |
2.5626 |
2.7993 |
2.7993 |
4.2333 |
4.2333 |
2.1701 |
2.1701 |
5.2598 |
5.2598 |
1.1088 |
1.1088 |
6.6575 |
6.6575 |
2.1682 |
2.1682 |
8.6319 |
7.8275 |
7.8275 |
3.5242 |
2.8339 |
2.8339 |
| C6 |
3.9461 |
2.5705 |
5.1407 |
1.5355 |
6.4805 |
| 7.7112 |
1.5332 |
9.0284 |
4.2337 |
4.2337 |
2.7995 |
2.7995 |
5.2588 |
5.2588 |
2.1697 |
2.1697 |
6.6607 |
6.6607 |
1.1076 |
1.1076 |
7.7885 |
7.7885 |
2.1945 |
2.1896 |
2.1896 |
9.8972 |
9.2009 |
9.2009 |
| C7 |
3.9461 |
5.1407 |
2.5705 |
6.4805 |
1.5355 |
7.7112 |
| 9.0284 |
1.5332 |
4.2337 |
4.2337 |
5.2588 |
5.2588 |
2.7995 |
2.7995 |
6.6607 |
6.6607 |
2.1697 |
2.1697 |
7.7885 |
7.7885 |
1.1076 |
1.1076 |
9.8972 |
9.2009 |
9.2009 |
2.1945 |
2.1896 |
2.1896 |
| C8 |
5.1329 |
3.9401 |
6.4737 |
2.5626 |
7.7031 |
1.5332 |
9.0284 |
| 10.2657 |
5.2502 |
5.2502 |
4.2294 |
4.2294 |
6.6537 |
6.6537 |
2.7892 |
2.7892 |
7.7829 |
7.7829 |
2.1712 |
2.1712 |
9.1563 |
9.1563 |
1.1037 |
1.1048 |
1.1048 |
11.1898 |
10.3701 |
10.3701 |
| C9 |
5.1329 |
6.4737 |
3.9401 |
7.7031 |
2.5626 |
9.0284 |
1.5332 |
10.2657 |
| 5.2502 |
5.2502 |
6.6537 |
6.6537 |
4.2294 |
4.2294 |
7.7829 |
7.7829 |
2.7892 |
2.7892 |
9.1563 |
9.1563 |
2.1712 |
2.1712 |
11.1898 |
10.3701 |
10.3701 |
1.1037 |
1.1048 |
1.1048 |
| H10 |
1.1087 |
2.1703 |
2.1703 |
2.7993 |
2.7993 |
4.2337 |
4.2337 |
5.2502 |
5.2502 |
| 1.7690 |
2.5281 |
3.0856 |
3.0856 |
2.5281 |
2.5714 |
3.1211 |
3.1211 |
2.5714 |
4.7660 |
4.4258 |
4.4258 |
4.7660 |
6.2386 |
5.4741 |
5.1783 |
6.2386 |
5.1783 |
5.4741 |
| H11 |
1.1087 |
2.1703 |
2.1703 |
2.7993 |
2.7993 |
4.2337 |
4.2337 |
5.2502 |
5.2502 |
1.7690 |
| 3.0856 |
2.5281 |
2.5281 |
3.0856 |
3.1211 |
2.5714 |
2.5714 |
3.1211 |
4.4258 |
4.7660 |
4.7660 |
4.4258 |
6.2386 |
5.1783 |
5.4741 |
6.2386 |
5.4741 |
5.1783 |
| H12 |
2.1702 |
1.1087 |
2.7991 |
2.1701 |
4.2333 |
2.7995 |
5.2588 |
4.2294 |
6.6537 |
2.5281 |
3.0856 |
| 1.7691 |
3.1201 |
2.5701 |
2.5286 |
3.0860 |
4.7687 |
4.4284 |
3.1187 |
2.5687 |
5.1388 |
5.4346 |
4.9164 |
4.7971 |
4.4567 |
7.4306 |
6.8176 |
7.0448 |
| H13 |
2.1702 |
1.1087 |
2.7991 |
2.1701 |
4.2333 |
2.7995 |
5.2588 |
4.2294 |
6.6537 |
3.0856 |
2.5281 |
1.7691 |
| 2.5701 |
3.1201 |
3.0860 |
2.5286 |
4.4284 |
4.7687 |
2.5687 |
3.1187 |
5.4346 |
5.1388 |
4.9164 |
4.4567 |
4.7971 |
7.4306 |
7.0448 |
6.8176 |
| H14 |
2.1702 |
2.7991 |
1.1087 |
4.2333 |
2.1701 |
5.2588 |
2.7995 |
6.6537 |
4.2294 |
3.0856 |
2.5281 |
3.1201 |
2.5701 |
| 1.7691 |
4.7687 |
4.4284 |
2.5286 |
3.0860 |
5.1388 |
5.4346 |
3.1187 |
2.5687 |
7.4306 |
6.8176 |
7.0448 |
4.9164 |
4.7971 |
4.4567 |
| H15 |
2.1702 |
2.7991 |
1.1087 |
4.2333 |
2.1701 |
5.2588 |
2.7995 |
6.6537 |
4.2294 |
2.5281 |
3.0856 |
2.5701 |
3.1201 |
1.7691 |
| 4.4284 |
4.7687 |
3.0860 |
2.5286 |
5.4346 |
5.1388 |
2.5687 |
3.1187 |
7.4306 |
7.0448 |
6.8176 |
4.9164 |
4.4567 |
4.7971 |
| H16 |
2.8002 |
2.1708 |
4.2344 |
1.1088 |
5.2598 |
2.1697 |
6.6607 |
2.7892 |
7.7829 |
2.5714 |
3.1211 |
2.5286 |
3.0860 |
4.7687 |
4.4284 |
| 1.7690 |
5.4385 |
5.1428 |
3.0833 |
2.5258 |
6.7836 |
7.0104 |
3.8044 |
3.1538 |
2.6069 |
8.7516 |
7.7497 |
7.9504 |
| H17 |
2.8002 |
2.1708 |
4.2344 |
1.1088 |
5.2598 |
2.1697 |
6.6607 |
2.7892 |
7.7829 |
3.1211 |
2.5714 |
3.0860 |
2.5286 |
4.4284 |
4.7687 |
1.7690 |
| 5.1428 |
5.4385 |
2.5258 |
3.0833 |
7.0104 |
6.7836 |
3.8044 |
2.6069 |
3.1538 |
8.7516 |
7.9504 |
7.7497 |
| H18 |
2.8002 |
4.2344 |
2.1708 |
5.2598 |
1.1088 |
6.6607 |
2.1697 |
7.7829 |
2.7892 |
3.1211 |
2.5714 |
4.7687 |
4.4284 |
2.5286 |
3.0860 |
5.4385 |
5.1428 |
| 1.7690 |
6.7836 |
7.0104 |
3.0833 |
2.5258 |
8.7516 |
7.7497 |
7.9504 |
3.8044 |
3.1538 |
2.6069 |
| H19 |
2.8002 |
4.2344 |
2.1708 |
5.2598 |
1.1088 |
6.6607 |
2.1697 |
7.7829 |
2.7892 |
2.5714 |
3.1211 |
4.4284 |
4.7687 |
3.0860 |
2.5286 |
5.1428 |
5.4385 |
1.7690 |
| 7.0104 |
6.7836 |
2.5258 |
3.0833 |
8.7516 |
7.9504 |
7.7497 |
3.8044 |
2.6069 |
3.1538 |
| H20 |
4.2316 |
2.7973 |
5.2569 |
2.1682 |
6.6575 |
1.1076 |
7.7885 |
2.1712 |
9.1563 |
4.7660 |
4.4258 |
3.1187 |
2.5687 |
5.1388 |
5.4346 |
3.0833 |
2.5258 |
6.7836 |
7.0104 |
| 1.7680 |
7.9077 |
7.7075 |
2.5184 |
2.5406 |
3.0989 |
9.9718 |
9.4566 |
9.2886 |
| H21 |
4.2316 |
2.7973 |
5.2569 |
2.1682 |
6.6575 |
1.1076 |
7.7885 |
2.1712 |
9.1563 |
4.4258 |
4.7660 |
2.5687 |
3.1187 |
5.4346 |
5.1388 |
2.5258 |
3.0833 |
7.0104 |
6.7836 |
1.7680 |
| 7.7075 |
7.9077 |
2.5184 |
3.0989 |
2.5406 |
9.9718 |
9.2886 |
9.4566 |
| H22 |
4.2316 |
5.2569 |
2.7973 |
6.6575 |
2.1682 |
7.7885 |
1.1076 |
9.1563 |
2.1712 |
4.4258 |
4.7660 |
5.1388 |
5.4346 |
3.1187 |
2.5687 |
6.7836 |
7.0104 |
3.0833 |
2.5258 |
7.9077 |
7.7075 |
| 1.7680 |
9.9718 |
9.4566 |
9.2886 |
2.5184 |
2.5406 |
3.0989 |
| H23 |
4.2316 |
5.2569 |
2.7973 |
6.6575 |
2.1682 |
7.7885 |
1.1076 |
9.1563 |
2.1712 |
4.7660 |
4.4258 |
5.4346 |
5.1388 |
2.5687 |
3.1187 |
7.0104 |
6.7836 |
2.5258 |
3.0833 |
7.7075 |
7.9077 |
1.7680 |
| 9.9718 |
9.2886 |
9.4566 |
2.5184 |
3.0989 |
2.5406 |
| H24 |
6.0712 |
4.7591 |
7.3276 |
3.5242 |
8.6319 |
2.1945 |
9.8972 |
1.1037 |
11.1898 |
6.2386 |
6.2386 |
4.9164 |
4.9164 |
7.4306 |
7.4306 |
3.8044 |
3.8044 |
8.7516 |
8.7516 |
2.5184 |
2.5184 |
9.9718 |
9.9718 |
| 1.7828 |
1.7828 |
12.0785 |
11.3257 |
11.3257 |
| H25 |
5.2956 |
4.2663 |
6.6948 |
2.8339 |
7.8275 |
2.1896 |
9.2009 |
1.1048 |
10.3701 |
5.4741 |
5.1783 |
4.7971 |
4.4567 |
6.8176 |
7.0448 |
3.1538 |
2.6069 |
7.7497 |
7.9504 |
2.5406 |
3.0989 |
9.4566 |
9.2886 |
1.7828 |
| 1.7808 |
11.3257 |
10.5086 |
10.3566 |
| H26 |
5.2956 |
4.2663 |
6.6948 |
2.8339 |
7.8275 |
2.1896 |
9.2009 |
1.1048 |
10.3701 |
5.1783 |
5.4741 |
4.4567 |
4.7971 |
7.0448 |
6.8176 |
2.6069 |
3.1538 |
7.9504 |
7.7497 |
3.0989 |
2.5406 |
9.2886 |
9.4566 |
1.7828 |
1.7808 |
| 11.3257 |
10.3566 |
10.5086 |
| H27 |
6.0712 |
7.3276 |
4.7591 |
8.6319 |
3.5242 |
9.8972 |
2.1945 |
11.1898 |
1.1037 |
6.2386 |
6.2386 |
7.4306 |
7.4306 |
4.9164 |
4.9164 |
8.7516 |
8.7516 |
3.8044 |
3.8044 |
9.9718 |
9.9718 |
2.5184 |
2.5184 |
12.0785 |
11.3257 |
11.3257 |
| 1.7828 |
1.7828 |
| H28 |
5.2956 |
6.6948 |
4.2663 |
7.8275 |
2.8339 |
9.2009 |
2.1896 |
10.3701 |
1.1048 |
5.1783 |
5.4741 |
6.8176 |
7.0448 |
4.7971 |
4.4567 |
7.7497 |
7.9504 |
3.1538 |
2.6069 |
9.4566 |
9.2886 |
2.5406 |
3.0989 |
11.3257 |
10.5086 |
10.3566 |
1.7828 |
| 1.7808 |
| H29 |
5.2956 |
6.6948 |
4.2663 |
7.8275 |
2.8339 |
9.2009 |
2.1896 |
10.3701 |
1.1048 |
5.4741 |
5.1783 |
7.0448 |
6.8176 |
4.4567 |
4.7971 |
7.9504 |
7.7497 |
2.6069 |
3.1538 |
9.2886 |
9.4566 |
3.0989 |
2.5406 |
11.3257 |
10.3566 |
10.5086 |
1.7828 |
1.7808 |
|
Maximum atom distance is 12.0785Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.653 |
|
C1 |
C3 |
C5 |
113.653 |
|
C2 |
C1 |
C3 |
113.639 |
|
C2 |
C4 |
C6 |
113.669 |
|
C3 |
C5 |
C7 |
113.669 |
|
C4 |
C6 |
C8 |
113.251 |
|
C5 |
C7 |
C9 |
113.251 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
109.263 |
|
C1 |
C2 |
H13 |
109.263 |
|
C1 |
C3 |
H14 |
109.263 |
|
C1 |
C3 |
H15 |
109.263 |
|
C2 |
C1 |
H10 |
109.266 |
|
C2 |
C1 |
H11 |
109.266 |
|
C2 |
C4 |
H16 |
109.314 |
|
C2 |
C4 |
H17 |
109.314 |
|
C3 |
C1 |
H10 |
109.266 |
|
C3 |
C1 |
H11 |
109.266 |
|
C3 |
C5 |
H18 |
109.314 |
|
C3 |
C5 |
H19 |
109.314 |
|
C4 |
C2 |
H12 |
109.261 |
|
C4 |
C2 |
H13 |
109.261 |
|
C4 |
C6 |
H20 |
109.162 |
|
C4 |
C6 |
H21 |
109.162 |
|
C5 |
C3 |
H14 |
109.261 |
|
C5 |
C3 |
H15 |
109.261 |
|
C5 |
C7 |
H22 |
109.162 |
|
C5 |
C7 |
H23 |
109.162 |
|
C6 |
C4 |
H16 |
109.210 |
|
C6 |
C4 |
H17 |
109.210 |
|
C6 |
C8 |
H24 |
111.623 |
|
C6 |
C8 |
H25 |
111.160 |
|
C6 |
C8 |
H26 |
111.160 |
|
C7 |
C5 |
H14 |
96.635 |
|
C7 |
C5 |
H15 |
96.635 |
|
C7 |
C9 |
H27 |
111.623 |
|
C7 |
C9 |
H28 |
111.160 |
|
C7 |
C9 |
H29 |
111.160 |
|
C8 |
C6 |
H20 |
109.554 |
|
C8 |
C6 |
H21 |
109.554 |
|
C9 |
C7 |
H22 |
109.554 |
|
C9 |
C7 |
H23 |
109.554 |
|
H10 |
C1 |
H11 |
105.842 |
|
H12 |
C2 |
H13 |
105.845 |
|
H14 |
C3 |
H15 |
105.845 |
|
H16 |
C4 |
H17 |
105.828 |
|
H18 |
C5 |
H19 |
105.828 |
|
H20 |
C6 |
H21 |
105.893 |
|
H22 |
C7 |
H23 |
105.893 |
|
H24 |
C8 |
H25 |
107.650 |
|
H24 |
C8 |
H26 |
107.650 |
|
H25 |
C8 |
H26 |
107.398 |
|
H27 |
C9 |
H28 |
107.650 |
|
H27 |
C9 |
H29 |
107.650 |
|
H28 |
C9 |
H29 |
107.398 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.