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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
B3PW91/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3593 |
|
0.3593 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2794 |
-0.4785 |
|
-0.4785 |
0.0000 |
1.2794 |
| C3 |
0.0000 |
-1.2794 |
-0.4785 |
|
-0.4785 |
0.0000 |
-1.2794 |
| C4 |
0.0000 |
2.5584 |
0.3597 |
|
0.3597 |
0.0000 |
2.5584 |
| C5 |
0.0000 |
-2.5584 |
0.3597 |
|
0.3597 |
0.0000 |
-2.5584 |
| C6 |
0.0000 |
3.8386 |
-0.4769 |
|
-0.4769 |
0.0000 |
3.8386 |
| C7 |
0.0000 |
-3.8386 |
-0.4769 |
|
-0.4769 |
0.0000 |
-3.8386 |
| C8 |
0.0000 |
5.1102 |
0.3689 |
|
0.3689 |
0.0000 |
5.1102 |
| C9 |
0.0000 |
-5.1102 |
0.3689 |
|
0.3689 |
0.0000 |
-5.1102 |
| H10 |
0.8782 |
0.0000 |
1.0222 |
|
1.0222 |
0.8782 |
0.0000 |
| H11 |
-0.8782 |
0.0000 |
1.0222 |
|
1.0222 |
-0.8782 |
0.0000 |
| H12 |
0.8782 |
1.2796 |
-1.1414 |
|
-1.1414 |
0.8782 |
1.2796 |
| H13 |
-0.8782 |
1.2796 |
-1.1414 |
|
-1.1414 |
-0.8782 |
1.2796 |
| H14 |
-0.8782 |
-1.2796 |
-1.1414 |
|
-1.1414 |
-0.8782 |
-1.2796 |
| H15 |
0.8782 |
-1.2796 |
-1.1414 |
|
-1.1414 |
0.8782 |
-1.2796 |
| H16 |
0.8782 |
2.5590 |
1.0228 |
|
1.0228 |
0.8782 |
2.5590 |
| H17 |
-0.8782 |
2.5590 |
1.0228 |
|
1.0228 |
-0.8782 |
2.5590 |
| H18 |
-0.8782 |
-2.5590 |
1.0228 |
|
1.0228 |
-0.8782 |
-2.5590 |
| H19 |
0.8782 |
-2.5590 |
1.0228 |
|
1.0228 |
0.8782 |
-2.5590 |
| H20 |
-0.8777 |
3.8381 |
-1.1389 |
|
-1.1389 |
-0.8777 |
3.8381 |
| H21 |
0.8777 |
3.8381 |
-1.1389 |
|
-1.1389 |
0.8777 |
3.8381 |
| H22 |
0.8777 |
-3.8381 |
-1.1389 |
|
-1.1389 |
0.8777 |
-3.8381 |
| H23 |
-0.8777 |
-3.8381 |
-1.1389 |
|
-1.1389 |
-0.8777 |
-3.8381 |
| H24 |
0.0000 |
6.0097 |
-0.2572 |
|
-0.2572 |
0.0000 |
6.0097 |
| H25 |
-0.8844 |
5.1556 |
1.0163 |
|
1.0163 |
-0.8844 |
5.1556 |
| H26 |
0.8844 |
5.1556 |
1.0163 |
|
1.0163 |
0.8844 |
5.1556 |
| H27 |
0.0000 |
-6.0097 |
-0.2572 |
|
-0.2572 |
0.0000 |
-6.0097 |
| H28 |
0.8844 |
-5.1556 |
1.0163 |
|
1.0163 |
0.8844 |
-5.1556 |
| H29 |
-0.8844 |
-5.1556 |
1.0163 |
|
1.0163 |
-0.8844 |
-5.1556 |
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 |
|
1.5293 |
1.5293 |
2.5584 |
2.5584 |
3.9286 |
3.9286 |
5.1102 |
5.1102 |
1.1003 |
1.1003 |
2.1588 |
2.1588 |
2.1588 |
2.1588 |
2.7857 |
2.7857 |
2.7857 |
2.7857 |
4.2126 |
4.2126 |
4.2126 |
4.2126 |
6.0413 |
5.2720 |
5.2720 |
6.0413 |
5.2720 |
5.2720 |
| C2 |
1.5293 |
| 2.5588 |
1.5292 |
3.9283 |
2.5592 |
5.1181 |
3.9234 |
6.4456 |
2.1587 |
2.1587 |
1.1003 |
1.1003 |
2.7855 |
2.7855 |
2.1593 |
2.1593 |
4.2141 |
4.2141 |
2.7845 |
2.7845 |
5.2341 |
5.2341 |
4.7355 |
4.2475 |
4.2475 |
7.2925 |
6.6652 |
6.6652 |
| C3 |
1.5293 |
2.5588 |
| 3.9283 |
1.5292 |
5.1181 |
2.5592 |
6.4456 |
3.9234 |
2.1587 |
2.1587 |
2.7855 |
2.7855 |
1.1003 |
1.1003 |
4.2141 |
4.2141 |
2.1593 |
2.1593 |
5.2341 |
5.2341 |
2.7845 |
2.7845 |
7.2925 |
6.6652 |
6.6652 |
4.7355 |
4.2475 |
4.2475 |
| C4 |
2.5584 |
1.5292 |
3.9283 |
| 5.1168 |
1.5293 |
6.4515 |
2.5518 |
7.6686 |
2.7849 |
2.7849 |
2.1587 |
2.1587 |
4.2136 |
4.2136 |
1.1004 |
1.1004 |
5.2344 |
5.2344 |
2.1573 |
2.1573 |
6.6281 |
6.6281 |
3.5060 |
2.8211 |
2.8211 |
8.5903 |
7.7922 |
7.7922 |
| C5 |
2.5584 |
3.9283 |
1.5292 |
5.1168 |
| 6.4515 |
1.5293 |
7.6686 |
2.5518 |
2.7849 |
2.7849 |
4.2136 |
4.2136 |
2.1587 |
2.1587 |
5.2344 |
5.2344 |
1.1004 |
1.1004 |
6.6281 |
6.6281 |
2.1573 |
2.1573 |
8.5903 |
7.7922 |
7.7922 |
3.5060 |
2.8211 |
2.8211 |
| C6 |
3.9286 |
2.5592 |
5.1181 |
1.5293 |
6.4515 |
| 7.6773 |
1.5272 |
8.9887 |
4.2135 |
4.2135 |
2.7860 |
2.7860 |
5.2353 |
5.2353 |
2.1581 |
2.1581 |
6.6295 |
6.6295 |
1.0994 |
1.0994 |
7.7551 |
7.7551 |
2.1822 |
2.1785 |
2.1785 |
9.8508 |
9.1601 |
9.1601 |
| C7 |
3.9286 |
5.1181 |
2.5592 |
6.4515 |
1.5293 |
7.6773 |
| 8.9887 |
1.5272 |
4.2135 |
4.2135 |
5.2353 |
5.2353 |
2.7860 |
2.7860 |
6.6295 |
6.6295 |
2.1581 |
2.1581 |
7.7551 |
7.7551 |
1.0994 |
1.0994 |
9.8508 |
9.1601 |
9.1601 |
2.1822 |
2.1785 |
2.1785 |
| C8 |
5.1102 |
3.9234 |
6.4456 |
2.5518 |
7.6686 |
1.5272 |
8.9887 |
| 10.2204 |
5.2261 |
5.2261 |
4.2102 |
4.2102 |
6.6243 |
6.6243 |
2.7762 |
2.7762 |
7.7470 |
7.7470 |
2.1592 |
2.1592 |
9.1168 |
9.1168 |
1.0960 |
1.0970 |
1.0970 |
11.1376 |
10.3241 |
10.3241 |
| C9 |
5.1102 |
6.4456 |
3.9234 |
7.6686 |
2.5518 |
8.9887 |
1.5272 |
10.2204 |
| 5.2261 |
5.2261 |
6.6243 |
6.6243 |
4.2102 |
4.2102 |
7.7470 |
7.7470 |
2.7762 |
2.7762 |
9.1168 |
9.1168 |
2.1592 |
2.1592 |
11.1376 |
10.3241 |
10.3241 |
1.0960 |
1.0970 |
1.0970 |
| H10 |
1.1003 |
2.1587 |
2.1587 |
2.7849 |
2.7849 |
4.2135 |
4.2135 |
5.2261 |
5.2261 |
| 1.7563 |
2.5136 |
3.0665 |
3.0665 |
2.5136 |
2.5590 |
3.1038 |
3.1038 |
2.5590 |
4.7418 |
4.4047 |
4.4047 |
4.7418 |
6.2069 |
5.4485 |
5.1556 |
6.2069 |
5.1556 |
5.4485 |
| H11 |
1.1003 |
2.1587 |
2.1587 |
2.7849 |
2.7849 |
4.2135 |
4.2135 |
5.2261 |
5.2261 |
1.7563 |
| 3.0665 |
2.5136 |
2.5136 |
3.0665 |
3.1038 |
2.5590 |
2.5590 |
3.1038 |
4.4047 |
4.7418 |
4.7418 |
4.4047 |
6.2069 |
5.1556 |
5.4485 |
6.2069 |
5.4485 |
5.1556 |
| H12 |
2.1588 |
1.1003 |
2.7855 |
2.1587 |
4.2136 |
2.7860 |
5.2353 |
4.2102 |
6.6243 |
2.5136 |
3.0665 |
| 1.7565 |
3.1039 |
2.5591 |
2.5141 |
3.0669 |
4.7438 |
4.4066 |
3.1032 |
2.5586 |
5.1177 |
5.4106 |
4.8916 |
4.7734 |
4.4361 |
7.3951 |
6.7872 |
7.0124 |
| H13 |
2.1588 |
1.1003 |
2.7855 |
2.1587 |
4.2136 |
2.7860 |
5.2353 |
4.2102 |
6.6243 |
3.0665 |
2.5136 |
1.7565 |
| 2.5591 |
3.1039 |
3.0669 |
2.5141 |
4.4066 |
4.7438 |
2.5586 |
3.1032 |
5.4106 |
5.1177 |
4.8916 |
4.4361 |
4.7734 |
7.3951 |
7.0124 |
6.7872 |
| H14 |
2.1588 |
2.7855 |
1.1003 |
4.2136 |
2.1587 |
5.2353 |
2.7860 |
6.6243 |
4.2102 |
3.0665 |
2.5136 |
3.1039 |
2.5591 |
| 1.7565 |
4.7438 |
4.4066 |
2.5141 |
3.0669 |
5.1177 |
5.4106 |
3.1032 |
2.5586 |
7.3951 |
6.7872 |
7.0124 |
4.8916 |
4.7734 |
4.4361 |
| H15 |
2.1588 |
2.7855 |
1.1003 |
4.2136 |
2.1587 |
5.2353 |
2.7860 |
6.6243 |
4.2102 |
2.5136 |
3.0665 |
2.5591 |
3.1039 |
1.7565 |
| 4.4066 |
4.7438 |
3.0669 |
2.5141 |
5.4106 |
5.1177 |
2.5586 |
3.1032 |
7.3951 |
7.0124 |
6.7872 |
4.8916 |
4.4361 |
4.7734 |
| H16 |
2.7857 |
2.1593 |
4.2141 |
1.1004 |
5.2344 |
2.1581 |
6.6295 |
2.7762 |
7.7470 |
2.5590 |
3.1038 |
2.5141 |
3.0669 |
4.7438 |
4.4066 |
| 1.7564 |
5.4111 |
5.1181 |
3.0647 |
2.5118 |
6.7525 |
6.9771 |
3.7838 |
3.1383 |
2.5965 |
8.7083 |
7.7146 |
7.9134 |
| H17 |
2.7857 |
2.1593 |
4.2141 |
1.1004 |
5.2344 |
2.1581 |
6.6295 |
2.7762 |
7.7470 |
3.1038 |
2.5590 |
3.0669 |
2.5141 |
4.4066 |
4.7438 |
1.7564 |
| 5.1181 |
5.4111 |
2.5118 |
3.0647 |
6.9771 |
6.7525 |
3.7838 |
2.5965 |
3.1383 |
8.7083 |
7.9134 |
7.7146 |
| H18 |
2.7857 |
4.2141 |
2.1593 |
5.2344 |
1.1004 |
6.6295 |
2.1581 |
7.7470 |
2.7762 |
3.1038 |
2.5590 |
4.7438 |
4.4066 |
2.5141 |
3.0669 |
5.4111 |
5.1181 |
| 1.7564 |
6.7525 |
6.9771 |
3.0647 |
2.5118 |
8.7083 |
7.7146 |
7.9134 |
3.7838 |
3.1383 |
2.5965 |
| H19 |
2.7857 |
4.2141 |
2.1593 |
5.2344 |
1.1004 |
6.6295 |
2.1581 |
7.7470 |
2.7762 |
2.5590 |
3.1038 |
4.4066 |
4.7438 |
3.0669 |
2.5141 |
5.1181 |
5.4111 |
1.7564 |
| 6.9771 |
6.7525 |
2.5118 |
3.0647 |
8.7083 |
7.9134 |
7.7146 |
3.7838 |
2.5965 |
3.1383 |
| H20 |
4.2126 |
2.7845 |
5.2341 |
2.1573 |
6.6281 |
1.0994 |
7.7551 |
2.1592 |
9.1168 |
4.7418 |
4.4047 |
3.1032 |
2.5586 |
5.1177 |
5.4106 |
3.0647 |
2.5118 |
6.7525 |
6.9771 |
| 1.7555 |
7.8744 |
7.6763 |
2.5027 |
2.5260 |
3.0799 |
9.9261 |
9.4147 |
9.2483 |
| H21 |
4.2126 |
2.7845 |
5.2341 |
2.1573 |
6.6281 |
1.0994 |
7.7551 |
2.1592 |
9.1168 |
4.4047 |
4.7418 |
2.5586 |
3.1032 |
5.4106 |
5.1177 |
2.5118 |
3.0647 |
6.9771 |
6.7525 |
1.7555 |
| 7.6763 |
7.8744 |
2.5027 |
3.0799 |
2.5260 |
9.9261 |
9.2483 |
9.4147 |
| H22 |
4.2126 |
5.2341 |
2.7845 |
6.6281 |
2.1573 |
7.7551 |
1.0994 |
9.1168 |
2.1592 |
4.4047 |
4.7418 |
5.1177 |
5.4106 |
3.1032 |
2.5586 |
6.7525 |
6.9771 |
3.0647 |
2.5118 |
7.8744 |
7.6763 |
| 1.7555 |
9.9261 |
9.4147 |
9.2483 |
2.5027 |
2.5260 |
3.0799 |
| H23 |
4.2126 |
5.2341 |
2.7845 |
6.6281 |
2.1573 |
7.7551 |
1.0994 |
9.1168 |
2.1592 |
4.7418 |
4.4047 |
5.4106 |
5.1177 |
2.5586 |
3.1032 |
6.9771 |
6.7525 |
2.5118 |
3.0647 |
7.6763 |
7.8744 |
1.7555 |
| 9.9261 |
9.2483 |
9.4147 |
2.5027 |
3.0799 |
2.5260 |
| H24 |
6.0413 |
4.7355 |
7.2925 |
3.5060 |
8.5903 |
2.1822 |
9.8508 |
1.0960 |
11.1376 |
6.2069 |
6.2069 |
4.8916 |
4.8916 |
7.3951 |
7.3951 |
3.7838 |
3.7838 |
8.7083 |
8.7083 |
2.5027 |
2.5027 |
9.9261 |
9.9261 |
| 1.7702 |
1.7702 |
12.0195 |
11.2724 |
11.2724 |
| H25 |
5.2720 |
4.2475 |
6.6652 |
2.8211 |
7.7922 |
2.1785 |
9.1601 |
1.0970 |
10.3241 |
5.4485 |
5.1556 |
4.7734 |
4.4361 |
6.7872 |
7.0124 |
3.1383 |
2.5965 |
7.7146 |
7.9134 |
2.5260 |
3.0799 |
9.4147 |
9.2483 |
1.7702 |
| 1.7688 |
11.2724 |
10.4617 |
10.3111 |
| H26 |
5.2720 |
4.2475 |
6.6652 |
2.8211 |
7.7922 |
2.1785 |
9.1601 |
1.0970 |
10.3241 |
5.1556 |
5.4485 |
4.4361 |
4.7734 |
7.0124 |
6.7872 |
2.5965 |
3.1383 |
7.9134 |
7.7146 |
3.0799 |
2.5260 |
9.2483 |
9.4147 |
1.7702 |
1.7688 |
| 11.2724 |
10.3111 |
10.4617 |
| H27 |
6.0413 |
7.2925 |
4.7355 |
8.5903 |
3.5060 |
9.8508 |
2.1822 |
11.1376 |
1.0960 |
6.2069 |
6.2069 |
7.3951 |
7.3951 |
4.8916 |
4.8916 |
8.7083 |
8.7083 |
3.7838 |
3.7838 |
9.9261 |
9.9261 |
2.5027 |
2.5027 |
12.0195 |
11.2724 |
11.2724 |
| 1.7702 |
1.7702 |
| H28 |
5.2720 |
6.6652 |
4.2475 |
7.7922 |
2.8211 |
9.1601 |
2.1785 |
10.3241 |
1.0970 |
5.1556 |
5.4485 |
6.7872 |
7.0124 |
4.7734 |
4.4361 |
7.7146 |
7.9134 |
3.1383 |
2.5965 |
9.4147 |
9.2483 |
2.5260 |
3.0799 |
11.2724 |
10.4617 |
10.3111 |
1.7702 |
| 1.7688 |
| H29 |
5.2720 |
6.6652 |
4.2475 |
7.7922 |
2.8211 |
9.1601 |
2.1785 |
10.3241 |
1.0970 |
5.4485 |
5.1556 |
7.0124 |
6.7872 |
4.4361 |
4.7734 |
7.9134 |
7.7146 |
2.5965 |
3.1383 |
9.2483 |
9.4147 |
3.0799 |
2.5260 |
11.2724 |
10.3111 |
10.4617 |
1.7702 |
1.7688 |
|
Maximum atom distance is 12.0195Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.546 |
|
C1 |
C3 |
C5 |
113.546 |
|
C2 |
C1 |
C3 |
113.568 |
|
C2 |
C4 |
C6 |
113.599 |
|
C3 |
C5 |
C7 |
113.599 |
|
C4 |
C6 |
C8 |
113.208 |
|
C5 |
C7 |
C9 |
113.208 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
109.277 |
|
C1 |
C2 |
H13 |
109.277 |
|
C1 |
C3 |
H14 |
109.277 |
|
C1 |
C3 |
H15 |
109.277 |
|
C2 |
C1 |
H10 |
109.272 |
|
C2 |
C1 |
H11 |
109.272 |
|
C2 |
C4 |
H16 |
109.316 |
|
C2 |
C4 |
H17 |
109.316 |
|
C3 |
C1 |
H10 |
109.272 |
|
C3 |
C1 |
H11 |
109.272 |
|
C3 |
C5 |
H18 |
109.316 |
|
C3 |
C5 |
H19 |
109.316 |
|
C4 |
C2 |
H12 |
109.275 |
|
C4 |
C2 |
H13 |
109.275 |
|
C4 |
C6 |
H20 |
109.209 |
|
C4 |
C6 |
H21 |
109.209 |
|
C5 |
C3 |
H14 |
109.275 |
|
C5 |
C3 |
H15 |
109.275 |
|
C5 |
C7 |
H22 |
109.209 |
|
C5 |
C7 |
H23 |
109.209 |
|
C6 |
C4 |
H16 |
109.216 |
|
C6 |
C4 |
H17 |
109.216 |
|
C6 |
C8 |
H24 |
111.528 |
|
C6 |
C8 |
H25 |
111.178 |
|
C6 |
C8 |
H26 |
111.178 |
|
C7 |
C5 |
H14 |
96.635 |
|
C7 |
C5 |
H15 |
96.635 |
|
C7 |
C9 |
H27 |
111.528 |
|
C7 |
C9 |
H28 |
111.178 |
|
C7 |
C9 |
H29 |
111.178 |
|
C8 |
C6 |
H20 |
109.504 |
|
C8 |
C6 |
H21 |
109.504 |
|
C9 |
C7 |
H22 |
109.504 |
|
C9 |
C7 |
H23 |
109.504 |
|
H10 |
C1 |
H11 |
105.902 |
|
H12 |
C2 |
H13 |
105.908 |
|
H14 |
C3 |
H15 |
105.908 |
|
H16 |
C4 |
H17 |
105.889 |
|
H18 |
C5 |
H19 |
105.889 |
|
H20 |
C6 |
H21 |
105.950 |
|
H22 |
C7 |
H23 |
105.950 |
|
H24 |
C8 |
H25 |
107.651 |
|
H24 |
C8 |
H26 |
107.651 |
|
H25 |
C8 |
H26 |
107.460 |
|
H27 |
C9 |
H28 |
107.651 |
|
H27 |
C9 |
H29 |
107.651 |
|
H28 |
C9 |
H29 |
107.460 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.