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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
B2PLYP=FULLultrafine/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3763 |
|
0.3763 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2952 |
-0.4922 |
|
-0.4922 |
0.0000 |
1.2952 |
| C3 |
0.0000 |
-1.2952 |
-0.4922 |
|
-0.4922 |
0.0000 |
-1.2952 |
| C4 |
0.0000 |
2.5903 |
0.3762 |
|
0.3762 |
0.0000 |
2.5903 |
| C5 |
0.0000 |
-2.5903 |
0.3762 |
|
0.3762 |
0.0000 |
-2.5903 |
| C6 |
0.0000 |
3.8855 |
-0.4921 |
|
-0.4921 |
0.0000 |
3.8855 |
| C7 |
0.0000 |
-3.8855 |
-0.4921 |
|
-0.4921 |
0.0000 |
-3.8855 |
| C8 |
0.0000 |
5.1769 |
0.3739 |
|
0.3739 |
0.0000 |
5.1769 |
| C9 |
0.0000 |
-5.1769 |
0.3739 |
|
0.3739 |
0.0000 |
-5.1769 |
| H10 |
0.8879 |
0.0000 |
1.0309 |
|
1.0309 |
0.8879 |
0.0000 |
| H11 |
-0.8879 |
0.0000 |
1.0309 |
|
1.0309 |
-0.8879 |
0.0000 |
| H12 |
0.8879 |
1.2953 |
-1.1469 |
|
-1.1469 |
0.8879 |
1.2953 |
| H13 |
-0.8879 |
1.2953 |
-1.1469 |
|
-1.1469 |
-0.8879 |
1.2953 |
| H14 |
-0.8879 |
-1.2953 |
-1.1469 |
|
-1.1469 |
-0.8879 |
-1.2953 |
| H15 |
0.8879 |
-1.2953 |
-1.1469 |
|
-1.1469 |
0.8879 |
-1.2953 |
| H16 |
0.8879 |
2.5909 |
1.0309 |
|
1.0309 |
0.8879 |
2.5909 |
| H17 |
-0.8879 |
2.5909 |
1.0309 |
|
1.0309 |
-0.8879 |
2.5909 |
| H18 |
-0.8879 |
-2.5909 |
1.0309 |
|
1.0309 |
-0.8879 |
-2.5909 |
| H19 |
0.8879 |
-2.5909 |
1.0309 |
|
1.0309 |
0.8879 |
-2.5909 |
| H20 |
-0.8878 |
3.8843 |
-1.1468 |
|
-1.1468 |
-0.8878 |
3.8843 |
| H21 |
0.8878 |
3.8843 |
-1.1468 |
|
-1.1468 |
0.8878 |
3.8843 |
| H22 |
0.8878 |
-3.8843 |
-1.1468 |
|
-1.1468 |
0.8878 |
-3.8843 |
| H23 |
-0.8878 |
-3.8843 |
-1.1468 |
|
-1.1468 |
-0.8878 |
-3.8843 |
| H24 |
0.0000 |
6.0727 |
-0.2645 |
|
-0.2645 |
0.0000 |
6.0727 |
| H25 |
-0.8909 |
5.2125 |
1.0180 |
|
1.0180 |
-0.8909 |
5.2125 |
| H26 |
0.8909 |
5.2125 |
1.0180 |
|
1.0180 |
0.8909 |
5.2125 |
| H27 |
0.0000 |
-6.0727 |
-0.2645 |
|
-0.2645 |
0.0000 |
-6.0727 |
| H28 |
0.8909 |
-5.2125 |
1.0180 |
|
1.0180 |
0.8909 |
-5.2125 |
| H29 |
-0.8909 |
-5.2125 |
1.0180 |
|
1.0180 |
-0.8909 |
-5.2125 |
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 |
|
1.5595 |
1.5595 |
2.5903 |
2.5903 |
3.9814 |
3.9814 |
5.1769 |
5.1769 |
1.1032 |
1.1032 |
2.1877 |
2.1877 |
2.1877 |
2.1877 |
2.8159 |
2.8159 |
2.8159 |
2.8159 |
4.2656 |
4.2656 |
4.2656 |
4.2656 |
6.1065 |
5.3269 |
5.3269 |
6.1065 |
5.3269 |
5.3269 |
| C2 |
1.5595 |
| 2.5904 |
1.5593 |
3.9814 |
2.5903 |
5.1808 |
3.9772 |
6.5299 |
2.1877 |
2.1877 |
1.1032 |
1.1032 |
2.8156 |
2.8156 |
2.1879 |
2.1879 |
4.2673 |
4.2673 |
2.8142 |
2.8142 |
5.2956 |
5.2956 |
4.7829 |
4.2918 |
4.2918 |
7.3715 |
6.7398 |
6.7398 |
| C3 |
1.5595 |
2.5904 |
| 3.9814 |
1.5593 |
5.1808 |
2.5903 |
6.5299 |
3.9772 |
2.1877 |
2.1877 |
2.8156 |
2.8156 |
1.1032 |
1.1032 |
4.2673 |
4.2673 |
2.1879 |
2.1879 |
5.2956 |
5.2956 |
2.8142 |
2.8142 |
7.3715 |
6.7398 |
6.7398 |
4.7829 |
4.2918 |
4.2918 |
| C4 |
2.5903 |
1.5593 |
3.9814 |
| 5.1806 |
1.5594 |
6.5338 |
2.5866 |
7.7672 |
2.8155 |
2.8155 |
2.1876 |
2.1876 |
4.2669 |
4.2669 |
1.1032 |
1.1032 |
5.2973 |
5.2973 |
2.1868 |
2.1868 |
6.7103 |
6.7103 |
3.5409 |
2.8428 |
2.8428 |
8.6867 |
7.8797 |
7.8797 |
| C5 |
2.5903 |
3.9814 |
1.5593 |
5.1806 |
| 6.5338 |
1.5594 |
7.7672 |
2.5866 |
2.8155 |
2.8155 |
4.2669 |
4.2669 |
2.1876 |
2.1876 |
5.2973 |
5.2973 |
1.1032 |
1.1032 |
6.7103 |
6.7103 |
2.1868 |
2.1868 |
8.6867 |
7.8797 |
7.8797 |
3.5409 |
2.8428 |
2.8428 |
| C6 |
3.9814 |
2.5903 |
5.1808 |
1.5594 |
6.5338 |
| 7.7711 |
1.5549 |
9.1038 |
4.2668 |
4.2668 |
2.8154 |
2.8154 |
5.2970 |
5.2970 |
2.1873 |
2.1873 |
6.7121 |
6.7121 |
1.1031 |
1.1031 |
7.8477 |
7.8477 |
2.1990 |
2.1989 |
2.1989 |
9.9609 |
9.2655 |
9.2655 |
| C7 |
3.9814 |
5.1808 |
2.5903 |
6.5338 |
1.5594 |
7.7711 |
| 9.1038 |
1.5549 |
4.2668 |
4.2668 |
5.2970 |
5.2970 |
2.8154 |
2.8154 |
6.7121 |
6.7121 |
2.1873 |
2.1873 |
7.8477 |
7.8477 |
1.1031 |
1.1031 |
9.9609 |
9.2655 |
9.2655 |
2.1990 |
2.1989 |
2.1989 |
| C8 |
5.1769 |
3.9772 |
6.5299 |
2.5866 |
7.7672 |
1.5549 |
9.1038 |
| 10.3539 |
5.2935 |
5.2935 |
4.2625 |
4.2625 |
6.7075 |
6.7075 |
2.8121 |
2.8121 |
7.8459 |
7.8459 |
2.1844 |
2.1844 |
9.2307 |
9.2307 |
1.1000 |
1.0999 |
1.0999 |
11.2678 |
10.4474 |
10.4474 |
| C9 |
5.1769 |
6.5299 |
3.9772 |
7.7672 |
2.5866 |
9.1038 |
1.5549 |
10.3539 |
| 5.2935 |
5.2935 |
6.7075 |
6.7075 |
4.2625 |
4.2625 |
7.8459 |
7.8459 |
2.8121 |
2.8121 |
9.2307 |
9.2307 |
2.1844 |
2.1844 |
11.2678 |
10.4474 |
10.4474 |
1.1000 |
1.0999 |
1.0999 |
| H10 |
1.1032 |
2.1877 |
2.1877 |
2.8155 |
2.8155 |
4.2668 |
4.2668 |
5.2935 |
5.2935 |
| 1.7759 |
2.5338 |
3.0942 |
3.0942 |
2.5338 |
2.5909 |
3.1411 |
3.1411 |
2.5909 |
4.7941 |
4.4531 |
4.4531 |
4.7941 |
6.2725 |
5.5077 |
5.2125 |
6.2725 |
5.2125 |
5.5077 |
| H11 |
1.1032 |
2.1877 |
2.1877 |
2.8155 |
2.8155 |
4.2668 |
4.2668 |
5.2935 |
5.2935 |
1.7759 |
| 3.0942 |
2.5338 |
2.5338 |
3.0942 |
3.1411 |
2.5909 |
2.5909 |
3.1411 |
4.4531 |
4.7941 |
4.7941 |
4.4531 |
6.2725 |
5.2125 |
5.5077 |
6.2725 |
5.5077 |
5.2125 |
| H12 |
2.1877 |
1.1032 |
2.8156 |
2.1876 |
4.2669 |
2.8154 |
5.2970 |
4.2625 |
6.7075 |
2.5338 |
3.0942 |
| 1.7759 |
3.1408 |
2.5905 |
2.5340 |
3.0943 |
4.7957 |
4.4547 |
3.1395 |
2.5890 |
5.1795 |
5.4755 |
4.9388 |
4.8162 |
4.4757 |
7.4736 |
6.8584 |
7.0853 |
| H13 |
2.1877 |
1.1032 |
2.8156 |
2.1876 |
4.2669 |
2.8154 |
5.2970 |
4.2625 |
6.7075 |
3.0942 |
2.5338 |
1.7759 |
| 2.5905 |
3.1408 |
3.0943 |
2.5340 |
4.4547 |
4.7957 |
2.5890 |
3.1395 |
5.4755 |
5.1795 |
4.9388 |
4.4757 |
4.8162 |
7.4736 |
7.0853 |
6.8584 |
| H14 |
2.1877 |
2.8156 |
1.1032 |
4.2669 |
2.1876 |
5.2970 |
2.8154 |
6.7075 |
4.2625 |
3.0942 |
2.5338 |
3.1408 |
2.5905 |
| 1.7759 |
4.7957 |
4.4547 |
2.5340 |
3.0943 |
5.1795 |
5.4755 |
3.1395 |
2.5890 |
7.4736 |
6.8584 |
7.0853 |
4.9388 |
4.8162 |
4.4757 |
| H15 |
2.1877 |
2.8156 |
1.1032 |
4.2669 |
2.1876 |
5.2970 |
2.8154 |
6.7075 |
4.2625 |
2.5338 |
3.0942 |
2.5905 |
3.1408 |
1.7759 |
| 4.4547 |
4.7957 |
3.0943 |
2.5340 |
5.4755 |
5.1795 |
2.5890 |
3.1395 |
7.4736 |
7.0853 |
6.8584 |
4.9388 |
4.4757 |
4.8162 |
| H16 |
2.8159 |
2.1879 |
4.2673 |
1.1032 |
5.2973 |
2.1873 |
6.7121 |
2.8121 |
7.8459 |
2.5909 |
3.1411 |
2.5340 |
3.0943 |
4.7957 |
4.4547 |
| 1.7758 |
5.4776 |
5.1817 |
3.0933 |
2.5328 |
6.8315 |
7.0585 |
3.8197 |
3.1682 |
2.6217 |
8.8048 |
7.8034 |
8.0035 |
| H17 |
2.8159 |
2.1879 |
4.2673 |
1.1032 |
5.2973 |
2.1873 |
6.7121 |
2.8121 |
7.8459 |
3.1411 |
2.5909 |
3.0943 |
2.5340 |
4.4547 |
4.7957 |
1.7758 |
| 5.1817 |
5.4776 |
2.5328 |
3.0933 |
7.0585 |
6.8315 |
3.8197 |
2.6217 |
3.1682 |
8.8048 |
8.0035 |
7.8034 |
| H18 |
2.8159 |
4.2673 |
2.1879 |
5.2973 |
1.1032 |
6.7121 |
2.1873 |
7.8459 |
2.8121 |
3.1411 |
2.5909 |
4.7957 |
4.4547 |
2.5340 |
3.0943 |
5.4776 |
5.1817 |
| 1.7758 |
6.8315 |
7.0585 |
3.0933 |
2.5328 |
8.8048 |
7.8034 |
8.0035 |
3.8197 |
3.1682 |
2.6217 |
| H19 |
2.8159 |
4.2673 |
2.1879 |
5.2973 |
1.1032 |
6.7121 |
2.1873 |
7.8459 |
2.8121 |
2.5909 |
3.1411 |
4.4547 |
4.7957 |
3.0943 |
2.5340 |
5.1817 |
5.4776 |
1.7758 |
| 7.0585 |
6.8315 |
2.5328 |
3.0933 |
8.8048 |
8.0035 |
7.8034 |
3.8197 |
2.6217 |
3.1682 |
| H20 |
4.2656 |
2.8142 |
5.2956 |
2.1868 |
6.7103 |
1.1031 |
7.8477 |
2.1844 |
9.2307 |
4.7941 |
4.4531 |
3.1395 |
2.5890 |
5.1795 |
5.4755 |
3.0933 |
2.5328 |
6.8315 |
7.0585 |
| 1.7756 |
7.9689 |
7.7686 |
2.5211 |
2.5398 |
3.1007 |
10.0354 |
9.5185 |
9.3508 |
| H21 |
4.2656 |
2.8142 |
5.2956 |
2.1868 |
6.7103 |
1.1031 |
7.8477 |
2.1844 |
9.2307 |
4.4531 |
4.7941 |
2.5890 |
3.1395 |
5.4755 |
5.1795 |
2.5328 |
3.0933 |
7.0585 |
6.8315 |
1.7756 |
| 7.7686 |
7.9689 |
2.5211 |
3.1007 |
2.5398 |
10.0354 |
9.3508 |
9.5185 |
| H22 |
4.2656 |
5.2956 |
2.8142 |
6.7103 |
2.1868 |
7.8477 |
1.1031 |
9.2307 |
2.1844 |
4.4531 |
4.7941 |
5.1795 |
5.4755 |
3.1395 |
2.5890 |
6.8315 |
7.0585 |
3.0933 |
2.5328 |
7.9689 |
7.7686 |
| 1.7756 |
10.0354 |
9.5185 |
9.3508 |
2.5211 |
2.5398 |
3.1007 |
| H23 |
4.2656 |
5.2956 |
2.8142 |
6.7103 |
2.1868 |
7.8477 |
1.1031 |
9.2307 |
2.1844 |
4.7941 |
4.4531 |
5.4755 |
5.1795 |
2.5890 |
3.1395 |
7.0585 |
6.8315 |
2.5328 |
3.0933 |
7.7686 |
7.9689 |
1.7756 |
| 10.0354 |
9.3508 |
9.5185 |
2.5211 |
3.1007 |
2.5398 |
| H24 |
6.1065 |
4.7829 |
7.3715 |
3.5409 |
8.6867 |
2.1990 |
9.9609 |
1.1000 |
11.2678 |
6.2725 |
6.2725 |
4.9388 |
4.9388 |
7.4736 |
7.4736 |
3.8197 |
3.8197 |
8.8048 |
8.8048 |
2.5211 |
2.5211 |
10.0354 |
10.0354 |
| 1.7828 |
1.7828 |
12.1455 |
11.3928 |
11.3928 |
| H25 |
5.3269 |
4.2918 |
6.7398 |
2.8428 |
7.8797 |
2.1989 |
9.2655 |
1.0999 |
10.4474 |
5.5077 |
5.2125 |
4.8162 |
4.4757 |
6.8584 |
7.0853 |
3.1682 |
2.6217 |
7.8034 |
8.0035 |
2.5398 |
3.1007 |
9.5185 |
9.3508 |
1.7828 |
| 1.7817 |
11.3928 |
10.5762 |
10.4250 |
| H26 |
5.3269 |
4.2918 |
6.7398 |
2.8428 |
7.8797 |
2.1989 |
9.2655 |
1.0999 |
10.4474 |
5.2125 |
5.5077 |
4.4757 |
4.8162 |
7.0853 |
6.8584 |
2.6217 |
3.1682 |
8.0035 |
7.8034 |
3.1007 |
2.5398 |
9.3508 |
9.5185 |
1.7828 |
1.7817 |
| 11.3928 |
10.4250 |
10.5762 |
| H27 |
6.1065 |
7.3715 |
4.7829 |
8.6867 |
3.5409 |
9.9609 |
2.1990 |
11.2678 |
1.1000 |
6.2725 |
6.2725 |
7.4736 |
7.4736 |
4.9388 |
4.9388 |
8.8048 |
8.8048 |
3.8197 |
3.8197 |
10.0354 |
10.0354 |
2.5211 |
2.5211 |
12.1455 |
11.3928 |
11.3928 |
| 1.7828 |
1.7828 |
| H28 |
5.3269 |
6.7398 |
4.2918 |
7.8797 |
2.8428 |
9.2655 |
2.1989 |
10.4474 |
1.0999 |
5.2125 |
5.5077 |
6.8584 |
7.0853 |
4.8162 |
4.4757 |
7.8034 |
8.0035 |
3.1682 |
2.6217 |
9.5185 |
9.3508 |
2.5398 |
3.1007 |
11.3928 |
10.5762 |
10.4250 |
1.7828 |
| 1.7817 |
| H29 |
5.3269 |
6.7398 |
4.2918 |
7.8797 |
2.8428 |
9.2655 |
2.1989 |
10.4474 |
1.0999 |
5.5077 |
5.2125 |
7.0853 |
6.8584 |
4.4757 |
4.8162 |
8.0035 |
7.8034 |
2.6217 |
3.1682 |
9.3508 |
9.5185 |
3.1007 |
2.5398 |
11.3928 |
10.4250 |
10.5762 |
1.7828 |
1.7817 |
|
Maximum atom distance is 12.1455Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.311 |
|
C1 |
C3 |
C5 |
112.311 |
|
C2 |
C1 |
C3 |
112.313 |
|
C2 |
C4 |
C6 |
112.316 |
|
C3 |
C5 |
C7 |
112.316 |
|
C4 |
C6 |
C8 |
112.313 |
|
C5 |
C7 |
C9 |
112.313 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
109.301 |
|
C1 |
C2 |
H13 |
109.301 |
|
C1 |
C3 |
H14 |
109.301 |
|
C1 |
C3 |
H15 |
109.301 |
|
C2 |
C1 |
H10 |
109.298 |
|
C2 |
C1 |
H11 |
109.298 |
|
C2 |
C4 |
H16 |
109.325 |
|
C2 |
C4 |
H17 |
109.325 |
|
C3 |
C1 |
H10 |
109.298 |
|
C3 |
C1 |
H11 |
109.298 |
|
C3 |
C5 |
H18 |
109.325 |
|
C3 |
C5 |
H19 |
109.325 |
|
C4 |
C2 |
H12 |
109.297 |
|
C4 |
C2 |
H13 |
109.297 |
|
C4 |
C6 |
H20 |
109.240 |
|
C4 |
C6 |
H21 |
109.240 |
|
C5 |
C3 |
H14 |
109.297 |
|
C5 |
C3 |
H15 |
109.297 |
|
C5 |
C7 |
H22 |
109.240 |
|
C5 |
C7 |
H23 |
109.240 |
|
C6 |
C4 |
H16 |
109.272 |
|
C6 |
C4 |
H17 |
109.272 |
|
C6 |
C8 |
H24 |
110.678 |
|
C6 |
C8 |
H25 |
110.673 |
|
C6 |
C8 |
H26 |
110.673 |
|
C7 |
C5 |
H14 |
95.970 |
|
C7 |
C5 |
H15 |
95.970 |
|
C7 |
C9 |
H27 |
110.678 |
|
C7 |
C9 |
H28 |
110.673 |
|
C7 |
C9 |
H29 |
110.673 |
|
C8 |
C6 |
H20 |
109.360 |
|
C8 |
C6 |
H21 |
109.360 |
|
C9 |
C7 |
H22 |
109.360 |
|
C9 |
C7 |
H23 |
109.360 |
|
H10 |
C1 |
H11 |
107.203 |
|
H12 |
C2 |
H13 |
107.200 |
|
H14 |
C3 |
H15 |
107.200 |
|
H16 |
C4 |
H17 |
107.199 |
|
H18 |
C5 |
H19 |
107.199 |
|
H20 |
C6 |
H21 |
107.193 |
|
H22 |
C7 |
H23 |
107.193 |
|
H24 |
C8 |
H25 |
108.271 |
|
H24 |
C8 |
H26 |
108.271 |
|
H25 |
C8 |
H26 |
108.180 |
|
H27 |
C9 |
H28 |
108.271 |
|
H27 |
C9 |
H29 |
108.271 |
|
H28 |
C9 |
H29 |
108.180 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.