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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
HSEh1PBE/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3576 |
|
0.3576 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2744 |
-0.4779 |
|
-0.4779 |
0.0000 |
1.2744 |
| C3 |
0.0000 |
-1.2744 |
-0.4779 |
|
-0.4779 |
0.0000 |
-1.2744 |
| C4 |
0.0000 |
2.5484 |
0.3580 |
|
0.3580 |
0.0000 |
2.5484 |
| C5 |
0.0000 |
-2.5484 |
0.3580 |
|
0.3580 |
0.0000 |
-2.5484 |
| C6 |
0.0000 |
3.8238 |
-0.4764 |
|
-0.4764 |
0.0000 |
3.8238 |
| C7 |
0.0000 |
-3.8238 |
-0.4764 |
|
-0.4764 |
0.0000 |
-3.8238 |
| C8 |
0.0000 |
5.0899 |
0.3697 |
|
0.3697 |
0.0000 |
5.0899 |
| C9 |
0.0000 |
-5.0899 |
0.3697 |
|
0.3697 |
0.0000 |
-5.0899 |
| H10 |
0.8767 |
0.0000 |
1.0208 |
|
1.0208 |
0.8767 |
0.0000 |
| H11 |
-0.8767 |
0.0000 |
1.0208 |
|
1.0208 |
-0.8767 |
0.0000 |
| H12 |
0.8767 |
1.2745 |
-1.1411 |
|
-1.1411 |
0.8767 |
1.2745 |
| H13 |
-0.8767 |
1.2745 |
-1.1411 |
|
-1.1411 |
-0.8767 |
1.2745 |
| H14 |
-0.8767 |
-1.2745 |
-1.1411 |
|
-1.1411 |
-0.8767 |
-1.2745 |
| H15 |
0.8767 |
-1.2745 |
-1.1411 |
|
-1.1411 |
0.8767 |
-1.2745 |
| H16 |
0.8766 |
2.5488 |
1.0214 |
|
1.0214 |
0.8766 |
2.5488 |
| H17 |
-0.8766 |
2.5488 |
1.0214 |
|
1.0214 |
-0.8766 |
2.5488 |
| H18 |
-0.8766 |
-2.5488 |
1.0214 |
|
1.0214 |
-0.8766 |
-2.5488 |
| H19 |
0.8766 |
-2.5488 |
1.0214 |
|
1.0214 |
0.8766 |
-2.5488 |
| H20 |
-0.8763 |
3.8221 |
-1.1383 |
|
-1.1383 |
-0.8763 |
3.8221 |
| H21 |
0.8763 |
3.8221 |
-1.1383 |
|
-1.1383 |
0.8763 |
3.8221 |
| H22 |
0.8763 |
-3.8221 |
-1.1383 |
|
-1.1383 |
0.8763 |
-3.8221 |
| H23 |
-0.8763 |
-3.8221 |
-1.1383 |
|
-1.1383 |
-0.8763 |
-3.8221 |
| H24 |
0.0000 |
5.9908 |
-0.2514 |
|
-0.2514 |
0.0000 |
5.9908 |
| H25 |
-0.8829 |
5.1318 |
1.0169 |
|
1.0169 |
-0.8829 |
5.1318 |
| H26 |
0.8829 |
5.1318 |
1.0169 |
|
1.0169 |
0.8829 |
5.1318 |
| H27 |
0.0000 |
-5.9908 |
-0.2514 |
|
-0.2514 |
0.0000 |
-5.9908 |
| H28 |
0.8829 |
-5.1318 |
1.0169 |
|
1.0169 |
0.8829 |
-5.1318 |
| H29 |
-0.8829 |
-5.1318 |
1.0169 |
|
1.0169 |
-0.8829 |
-5.1318 |
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 |
|
1.5239 |
1.5239 |
2.5484 |
2.5484 |
3.9137 |
3.9137 |
5.0900 |
5.0900 |
1.0993 |
1.0993 |
2.1538 |
2.1538 |
2.1538 |
2.1538 |
2.7759 |
2.7759 |
2.7759 |
2.7759 |
4.1969 |
4.1969 |
4.1969 |
4.1969 |
6.0217 |
5.2487 |
5.2487 |
6.0217 |
5.2487 |
5.2487 |
| C2 |
1.5239 |
| 2.5488 |
1.5237 |
3.9131 |
2.5494 |
5.0983 |
3.9085 |
6.4206 |
2.1538 |
2.1538 |
1.0993 |
1.0993 |
2.7759 |
2.7759 |
2.1542 |
2.1542 |
4.1993 |
4.1993 |
2.7739 |
2.7739 |
5.2133 |
5.2133 |
4.7218 |
4.2301 |
4.2301 |
7.2687 |
6.6373 |
6.6373 |
| C3 |
1.5239 |
2.5488 |
| 3.9131 |
1.5237 |
5.0983 |
2.5494 |
6.4206 |
3.9085 |
2.1538 |
2.1538 |
2.7759 |
2.7759 |
1.0993 |
1.0993 |
4.1993 |
4.1993 |
2.1542 |
2.1542 |
5.2133 |
5.2133 |
2.7739 |
2.7739 |
7.2687 |
6.6373 |
6.6373 |
4.7218 |
4.2301 |
4.2301 |
| C4 |
2.5484 |
1.5237 |
3.9131 |
| 5.0967 |
1.5241 |
6.4266 |
2.5416 |
7.6383 |
2.7752 |
2.7752 |
2.1537 |
2.1537 |
4.1988 |
4.1988 |
1.0994 |
1.0994 |
5.2144 |
5.2144 |
2.1515 |
2.1515 |
6.6022 |
6.6022 |
3.4960 |
2.8085 |
2.8085 |
8.5609 |
7.7587 |
7.7587 |
| C5 |
2.5484 |
3.9131 |
1.5237 |
5.0967 |
| 6.4266 |
1.5241 |
7.6383 |
2.5416 |
2.7752 |
2.7752 |
4.1988 |
4.1988 |
2.1537 |
2.1537 |
5.2144 |
5.2144 |
1.0994 |
1.0994 |
6.6022 |
6.6022 |
2.1515 |
2.1515 |
8.5609 |
7.7587 |
7.7587 |
3.4960 |
2.8085 |
2.8085 |
| C6 |
3.9137 |
2.5494 |
5.0983 |
1.5241 |
6.4266 |
| 7.6477 |
1.5228 |
8.9538 |
4.1990 |
4.1990 |
2.7766 |
2.7766 |
5.2157 |
5.2157 |
2.1535 |
2.1535 |
6.6048 |
6.6048 |
1.0982 |
1.0982 |
7.7244 |
7.7244 |
2.1786 |
2.1726 |
2.1726 |
9.8172 |
9.1221 |
9.1221 |
| C7 |
3.9137 |
5.0983 |
2.5494 |
6.4266 |
1.5241 |
7.6477 |
| 8.9538 |
1.5228 |
4.1990 |
4.1990 |
5.2157 |
5.2157 |
2.7766 |
2.7766 |
6.6048 |
6.6048 |
2.1535 |
2.1535 |
7.7244 |
7.7244 |
1.0982 |
1.0982 |
9.8172 |
9.1221 |
9.1221 |
2.1786 |
2.1726 |
2.1726 |
| C8 |
5.0900 |
3.9085 |
6.4206 |
2.5416 |
7.6383 |
1.5228 |
8.9538 |
| 10.1799 |
5.2058 |
5.2058 |
4.1962 |
4.1962 |
6.5998 |
6.5998 |
2.7660 |
2.7660 |
7.7165 |
7.7165 |
2.1562 |
2.1562 |
9.0811 |
9.0811 |
1.0942 |
1.0956 |
1.0956 |
11.0981 |
10.2802 |
10.2802 |
| C9 |
5.0900 |
6.4206 |
3.9085 |
7.6383 |
2.5416 |
8.9538 |
1.5228 |
10.1799 |
| 5.2058 |
5.2058 |
6.5998 |
6.5998 |
4.1962 |
4.1962 |
7.7165 |
7.7165 |
2.7660 |
2.7660 |
9.0811 |
9.0811 |
2.1562 |
2.1562 |
11.0981 |
10.2802 |
10.2802 |
1.0942 |
1.0956 |
1.0956 |
| H10 |
1.0993 |
2.1538 |
2.1538 |
2.7752 |
2.7752 |
4.1990 |
4.1990 |
5.2058 |
5.2058 |
| 1.7533 |
2.5095 |
3.0614 |
3.0614 |
2.5095 |
2.5488 |
3.0936 |
3.0936 |
2.5488 |
4.7268 |
4.3898 |
4.3898 |
4.7268 |
6.1868 |
5.4251 |
5.1318 |
6.1868 |
5.1318 |
5.4251 |
| H11 |
1.0993 |
2.1538 |
2.1538 |
2.7752 |
2.7752 |
4.1990 |
4.1990 |
5.2058 |
5.2058 |
1.7533 |
| 3.0614 |
2.5095 |
2.5095 |
3.0614 |
3.0936 |
2.5488 |
2.5488 |
3.0936 |
4.3898 |
4.7268 |
4.7268 |
4.3898 |
6.1868 |
5.1318 |
5.4251 |
6.1868 |
5.4251 |
5.1318 |
| H12 |
2.1538 |
1.0993 |
2.7759 |
2.1537 |
4.1988 |
2.7766 |
5.2157 |
4.1962 |
6.5998 |
2.5095 |
3.0614 |
| 1.7534 |
3.0939 |
2.5490 |
2.5100 |
3.0618 |
4.7295 |
4.3925 |
3.0925 |
2.5476 |
5.0966 |
5.3897 |
4.8789 |
4.7573 |
4.4199 |
7.3719 |
6.7600 |
6.9852 |
| H13 |
2.1538 |
1.0993 |
2.7759 |
2.1537 |
4.1988 |
2.7766 |
5.2157 |
4.1962 |
6.5998 |
3.0614 |
2.5095 |
1.7534 |
| 2.5490 |
3.0939 |
3.0618 |
2.5100 |
4.3925 |
4.7295 |
2.5476 |
3.0925 |
5.3897 |
5.0966 |
4.8789 |
4.4199 |
4.7573 |
7.3719 |
6.9852 |
6.7600 |
| H14 |
2.1538 |
2.7759 |
1.0993 |
4.1988 |
2.1537 |
5.2157 |
2.7766 |
6.5998 |
4.1962 |
3.0614 |
2.5095 |
3.0939 |
2.5490 |
| 1.7534 |
4.7295 |
4.3925 |
2.5100 |
3.0618 |
5.0966 |
5.3897 |
3.0925 |
2.5476 |
7.3719 |
6.7600 |
6.9852 |
4.8789 |
4.7573 |
4.4199 |
| H15 |
2.1538 |
2.7759 |
1.0993 |
4.1988 |
2.1537 |
5.2157 |
2.7766 |
6.5998 |
4.1962 |
2.5095 |
3.0614 |
2.5490 |
3.0939 |
1.7534 |
| 4.3925 |
4.7295 |
3.0618 |
2.5100 |
5.3897 |
5.0966 |
2.5476 |
3.0925 |
7.3719 |
6.9852 |
6.7600 |
4.8789 |
4.4199 |
4.7573 |
| H16 |
2.7759 |
2.1542 |
4.1993 |
1.0994 |
5.2144 |
2.1535 |
6.6048 |
2.7660 |
7.7165 |
2.5488 |
3.0936 |
2.5100 |
3.0618 |
4.7295 |
4.3925 |
| 1.7532 |
5.3907 |
5.0977 |
3.0591 |
2.5071 |
6.7271 |
6.9517 |
3.7730 |
3.1253 |
2.5829 |
8.6784 |
7.6806 |
7.8796 |
| H17 |
2.7759 |
2.1542 |
4.1993 |
1.0994 |
5.2144 |
2.1535 |
6.6048 |
2.7660 |
7.7165 |
3.0936 |
2.5488 |
3.0618 |
2.5100 |
4.3925 |
4.7295 |
1.7532 |
| 5.0977 |
5.3907 |
2.5071 |
3.0591 |
6.9517 |
6.7271 |
3.7730 |
2.5829 |
3.1253 |
8.6784 |
7.8796 |
7.6806 |
| H18 |
2.7759 |
4.1993 |
2.1542 |
5.2144 |
1.0994 |
6.6048 |
2.1535 |
7.7165 |
2.7660 |
3.0936 |
2.5488 |
4.7295 |
4.3925 |
2.5100 |
3.0618 |
5.3907 |
5.0977 |
| 1.7532 |
6.7271 |
6.9517 |
3.0591 |
2.5071 |
8.6784 |
7.6806 |
7.8796 |
3.7730 |
3.1253 |
2.5829 |
| H19 |
2.7759 |
4.1993 |
2.1542 |
5.2144 |
1.0994 |
6.6048 |
2.1535 |
7.7165 |
2.7660 |
2.5488 |
3.0936 |
4.3925 |
4.7295 |
3.0618 |
2.5100 |
5.0977 |
5.3907 |
1.7532 |
| 6.9517 |
6.7271 |
2.5071 |
3.0591 |
8.6784 |
7.8796 |
7.6806 |
3.7730 |
2.5829 |
3.1253 |
| H20 |
4.1969 |
2.7739 |
5.2133 |
2.1515 |
6.6022 |
1.0982 |
7.7244 |
2.1562 |
9.0811 |
4.7268 |
4.3898 |
3.0925 |
2.5476 |
5.0966 |
5.3897 |
3.0591 |
2.5071 |
6.7271 |
6.9517 |
| 1.7525 |
7.8425 |
7.6442 |
2.5015 |
2.5219 |
3.0749 |
9.8918 |
9.3761 |
9.2096 |
| H21 |
4.1969 |
2.7739 |
5.2133 |
2.1515 |
6.6022 |
1.0982 |
7.7244 |
2.1562 |
9.0811 |
4.3898 |
4.7268 |
2.5476 |
3.0925 |
5.3897 |
5.0966 |
2.5071 |
3.0591 |
6.9517 |
6.7271 |
1.7525 |
| 7.6442 |
7.8425 |
2.5015 |
3.0749 |
2.5219 |
9.8918 |
9.2096 |
9.3761 |
| H22 |
4.1969 |
5.2133 |
2.7739 |
6.6022 |
2.1515 |
7.7244 |
1.0982 |
9.0811 |
2.1562 |
4.3898 |
4.7268 |
5.0966 |
5.3897 |
3.0925 |
2.5476 |
6.7271 |
6.9517 |
3.0591 |
2.5071 |
7.8425 |
7.6442 |
| 1.7525 |
9.8918 |
9.3761 |
9.2096 |
2.5015 |
2.5219 |
3.0749 |
| H23 |
4.1969 |
5.2133 |
2.7739 |
6.6022 |
2.1515 |
7.7244 |
1.0982 |
9.0811 |
2.1562 |
4.7268 |
4.3898 |
5.3897 |
5.0966 |
2.5476 |
3.0925 |
6.9517 |
6.7271 |
2.5071 |
3.0591 |
7.6442 |
7.8425 |
1.7525 |
| 9.8918 |
9.2096 |
9.3761 |
2.5015 |
3.0749 |
2.5219 |
| H24 |
6.0217 |
4.7218 |
7.2687 |
3.4960 |
8.5609 |
2.1786 |
9.8172 |
1.0942 |
11.0981 |
6.1868 |
6.1868 |
4.8789 |
4.8789 |
7.3719 |
7.3719 |
3.7730 |
3.7730 |
8.6784 |
8.6784 |
2.5015 |
2.5015 |
9.8918 |
9.8918 |
| 1.7681 |
1.7681 |
11.9816 |
11.2294 |
11.2294 |
| H25 |
5.2487 |
4.2301 |
6.6373 |
2.8085 |
7.7587 |
2.1726 |
9.1221 |
1.0956 |
10.2802 |
5.4251 |
5.1318 |
4.7573 |
4.4199 |
6.7600 |
6.9852 |
3.1253 |
2.5829 |
7.6806 |
7.8796 |
2.5219 |
3.0749 |
9.3761 |
9.2096 |
1.7681 |
| 1.7658 |
11.2294 |
10.4143 |
10.2635 |
| H26 |
5.2487 |
4.2301 |
6.6373 |
2.8085 |
7.7587 |
2.1726 |
9.1221 |
1.0956 |
10.2802 |
5.1318 |
5.4251 |
4.4199 |
4.7573 |
6.9852 |
6.7600 |
2.5829 |
3.1253 |
7.8796 |
7.6806 |
3.0749 |
2.5219 |
9.2096 |
9.3761 |
1.7681 |
1.7658 |
| 11.2294 |
10.2635 |
10.4143 |
| H27 |
6.0217 |
7.2687 |
4.7218 |
8.5609 |
3.4960 |
9.8172 |
2.1786 |
11.0981 |
1.0942 |
6.1868 |
6.1868 |
7.3719 |
7.3719 |
4.8789 |
4.8789 |
8.6784 |
8.6784 |
3.7730 |
3.7730 |
9.8918 |
9.8918 |
2.5015 |
2.5015 |
11.9816 |
11.2294 |
11.2294 |
| 1.7681 |
1.7681 |
| H28 |
5.2487 |
6.6373 |
4.2301 |
7.7587 |
2.8085 |
9.1221 |
2.1726 |
10.2802 |
1.0956 |
5.1318 |
5.4251 |
6.7600 |
6.9852 |
4.7573 |
4.4199 |
7.6806 |
7.8796 |
3.1253 |
2.5829 |
9.3761 |
9.2096 |
2.5219 |
3.0749 |
11.2294 |
10.4143 |
10.2635 |
1.7681 |
| 1.7658 |
| H29 |
5.2487 |
6.6373 |
4.2301 |
7.7587 |
2.8085 |
9.1221 |
2.1726 |
10.2802 |
1.0956 |
5.4251 |
5.1318 |
6.9852 |
6.7600 |
4.4199 |
4.7573 |
7.8796 |
7.6806 |
2.5829 |
3.1253 |
9.2096 |
9.3761 |
3.0749 |
2.5219 |
11.2294 |
10.2635 |
10.4143 |
1.7681 |
1.7658 |
|
Maximum atom distance is 11.9816Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.479 |
|
C1 |
C3 |
C5 |
113.479 |
|
C2 |
C1 |
C3 |
113.502 |
|
C2 |
C4 |
C6 |
113.537 |
|
C3 |
C5 |
C7 |
113.537 |
|
C4 |
C6 |
C8 |
113.057 |
|
C5 |
C7 |
C9 |
113.057 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
109.318 |
|
C1 |
C2 |
H13 |
109.318 |
|
C1 |
C3 |
H14 |
109.318 |
|
C1 |
C3 |
H15 |
109.318 |
|
C2 |
C1 |
H10 |
109.316 |
|
C2 |
C1 |
H11 |
109.316 |
|
C2 |
C4 |
H16 |
109.356 |
|
C2 |
C4 |
H17 |
109.356 |
|
C3 |
C1 |
H10 |
109.316 |
|
C3 |
C1 |
H11 |
109.316 |
|
C3 |
C5 |
H18 |
109.356 |
|
C3 |
C5 |
H19 |
109.356 |
|
C4 |
C2 |
H12 |
109.322 |
|
C4 |
C2 |
H13 |
109.322 |
|
C4 |
C6 |
H20 |
109.186 |
|
C4 |
C6 |
H21 |
109.186 |
|
C5 |
C3 |
H14 |
109.322 |
|
C5 |
C3 |
H15 |
109.322 |
|
C5 |
C7 |
H22 |
109.186 |
|
C5 |
C7 |
H23 |
109.186 |
|
C6 |
C4 |
H16 |
109.269 |
|
C6 |
C4 |
H17 |
109.269 |
|
C6 |
C8 |
H24 |
111.665 |
|
C6 |
C8 |
H25 |
111.100 |
|
C6 |
C8 |
H26 |
111.100 |
|
C7 |
C5 |
H14 |
96.542 |
|
C7 |
C5 |
H15 |
96.542 |
|
C7 |
C9 |
H27 |
111.665 |
|
C7 |
C9 |
H28 |
111.100 |
|
C7 |
C9 |
H29 |
111.100 |
|
C8 |
C6 |
H20 |
109.644 |
|
C8 |
C6 |
H21 |
109.644 |
|
C9 |
C7 |
H22 |
109.644 |
|
C9 |
C7 |
H23 |
109.644 |
|
H10 |
C1 |
H11 |
105.786 |
|
H12 |
C2 |
H13 |
105.794 |
|
H14 |
C3 |
H15 |
105.794 |
|
H16 |
C4 |
H17 |
105.762 |
|
H18 |
C5 |
H19 |
105.762 |
|
H20 |
C6 |
H21 |
105.868 |
|
H22 |
C7 |
H23 |
105.868 |
|
H24 |
C8 |
H25 |
107.693 |
|
H24 |
C8 |
H26 |
107.693 |
|
H25 |
C8 |
H26 |
107.396 |
|
H27 |
C9 |
H28 |
107.693 |
|
H27 |
C9 |
H29 |
107.693 |
|
H28 |
C9 |
H29 |
107.396 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.