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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
MP3/6-31G*
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 |
1.2775 |
-0.4804 |
|
-0.4804 |
0.0000 |
1.2775 |
| C3 |
0.0000 |
-1.2775 |
-0.4804 |
|
-0.4804 |
0.0000 |
-1.2775 |
| C4 |
0.0000 |
2.5549 |
0.3612 |
|
0.3612 |
0.0000 |
2.5549 |
| C5 |
0.0000 |
-2.5549 |
0.3612 |
|
0.3612 |
0.0000 |
-2.5549 |
| C6 |
0.0000 |
3.8330 |
-0.4793 |
|
-0.4793 |
0.0000 |
3.8330 |
| C7 |
0.0000 |
-3.8330 |
-0.4793 |
|
-0.4793 |
0.0000 |
-3.8330 |
| C8 |
0.0000 |
5.1041 |
0.3705 |
|
0.3705 |
0.0000 |
5.1041 |
| C9 |
0.0000 |
-5.1041 |
0.3705 |
|
0.3705 |
0.0000 |
-5.1041 |
| H10 |
0.8788 |
0.0000 |
1.0212 |
|
1.0212 |
0.8788 |
0.0000 |
| H11 |
-0.8788 |
0.0000 |
1.0212 |
|
1.0212 |
-0.8788 |
0.0000 |
| H12 |
0.8789 |
1.2775 |
-1.1402 |
|
-1.1402 |
0.8789 |
1.2775 |
| H13 |
-0.8789 |
1.2775 |
-1.1402 |
|
-1.1402 |
-0.8789 |
1.2775 |
| H14 |
-0.8789 |
-1.2775 |
-1.1402 |
|
-1.1402 |
-0.8789 |
-1.2775 |
| H15 |
0.8789 |
-1.2775 |
-1.1402 |
|
-1.1402 |
0.8789 |
-1.2775 |
| H16 |
0.8788 |
2.5554 |
1.0212 |
|
1.0212 |
0.8788 |
2.5554 |
| H17 |
-0.8788 |
2.5554 |
1.0212 |
|
1.0212 |
-0.8788 |
2.5554 |
| H18 |
-0.8788 |
-2.5554 |
1.0212 |
|
1.0212 |
-0.8788 |
-2.5554 |
| H19 |
0.8788 |
-2.5554 |
1.0212 |
|
1.0212 |
0.8788 |
-2.5554 |
| H20 |
-0.8783 |
3.8309 |
-1.1380 |
|
-1.1380 |
-0.8783 |
3.8309 |
| H21 |
0.8783 |
3.8309 |
-1.1380 |
|
-1.1380 |
0.8783 |
3.8309 |
| H22 |
0.8783 |
-3.8309 |
-1.1380 |
|
-1.1380 |
0.8783 |
-3.8309 |
| H23 |
-0.8783 |
-3.8309 |
-1.1380 |
|
-1.1380 |
-0.8783 |
-3.8309 |
| H24 |
0.0000 |
6.0029 |
-0.2543 |
|
-0.2543 |
0.0000 |
6.0029 |
| H25 |
-0.8846 |
5.1422 |
1.0154 |
|
1.0154 |
-0.8846 |
5.1422 |
| H26 |
0.8846 |
5.1422 |
1.0154 |
|
1.0154 |
0.8846 |
5.1422 |
| H27 |
0.0000 |
-6.0029 |
-0.2543 |
|
-0.2543 |
0.0000 |
-6.0029 |
| H28 |
0.8846 |
-5.1422 |
1.0154 |
|
1.0154 |
0.8846 |
-5.1422 |
| H29 |
-0.8846 |
-5.1422 |
1.0154 |
|
1.0154 |
-0.8846 |
-5.1422 |
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 |
|
1.5299 |
1.5299 |
2.5549 |
2.5549 |
3.9241 |
3.9241 |
5.1041 |
5.1041 |
1.0990 |
1.0990 |
2.1585 |
2.1585 |
2.1585 |
2.1585 |
2.7817 |
2.7817 |
2.7817 |
2.7817 |
4.2066 |
4.2066 |
4.2066 |
4.2066 |
6.0344 |
5.2586 |
5.2586 |
6.0344 |
5.2586 |
5.2586 |
| C2 |
1.5299 |
| 2.5551 |
1.5297 |
3.9238 |
2.5555 |
5.1106 |
3.9200 |
6.4381 |
2.1585 |
2.1585 |
1.0990 |
1.0990 |
2.7814 |
2.7814 |
2.1587 |
2.1587 |
4.2094 |
4.2094 |
2.7791 |
2.7791 |
5.2250 |
5.2250 |
4.7308 |
4.2374 |
4.2374 |
7.2840 |
6.6508 |
6.6508 |
| C3 |
1.5299 |
2.5551 |
| 3.9238 |
1.5297 |
5.1106 |
2.5555 |
6.4381 |
3.9200 |
2.1585 |
2.1585 |
2.7814 |
2.7814 |
1.0990 |
1.0990 |
4.2094 |
4.2094 |
2.1587 |
2.1587 |
5.2250 |
5.2250 |
2.7791 |
2.7791 |
7.2840 |
6.6508 |
6.6508 |
4.7308 |
4.2374 |
4.2374 |
| C4 |
2.5549 |
1.5297 |
3.9238 |
| 5.1098 |
1.5297 |
6.4430 |
2.5492 |
7.6590 |
2.7813 |
2.7813 |
2.1583 |
2.1583 |
4.2089 |
4.2089 |
1.0991 |
1.0991 |
5.2272 |
5.2272 |
2.1557 |
2.1557 |
6.6180 |
6.6180 |
3.5025 |
2.8115 |
2.8115 |
8.5800 |
7.7754 |
7.7754 |
| C5 |
2.5549 |
3.9238 |
1.5297 |
5.1098 |
| 6.4430 |
1.5297 |
7.6590 |
2.5492 |
2.7813 |
2.7813 |
4.2089 |
4.2089 |
2.1583 |
2.1583 |
5.2272 |
5.2272 |
1.0991 |
1.0991 |
6.6180 |
6.6180 |
2.1557 |
2.1557 |
8.5800 |
7.7754 |
7.7754 |
3.5025 |
2.8115 |
2.8115 |
| C6 |
3.9241 |
2.5555 |
5.1106 |
1.5297 |
6.4430 |
| 7.6661 |
1.5290 |
8.9774 |
4.2090 |
4.2090 |
2.7821 |
2.7821 |
5.2276 |
5.2276 |
2.1578 |
2.1578 |
6.6209 |
6.6209 |
1.0979 |
1.0979 |
7.7422 |
7.7422 |
2.1815 |
2.1750 |
2.1750 |
9.8386 |
9.1418 |
9.1418 |
| C7 |
3.9241 |
5.1106 |
2.5555 |
6.4430 |
1.5297 |
7.6661 |
| 8.9774 |
1.5290 |
4.2090 |
4.2090 |
5.2276 |
5.2276 |
2.7821 |
2.7821 |
6.6209 |
6.6209 |
2.1578 |
2.1578 |
7.7422 |
7.7422 |
1.0979 |
1.0979 |
9.8386 |
9.1418 |
9.1418 |
2.1815 |
2.1750 |
2.1750 |
| C8 |
5.1041 |
3.9200 |
6.4381 |
2.5492 |
7.6590 |
1.5290 |
8.9774 |
| 10.2082 |
5.2199 |
5.2199 |
4.2068 |
4.2068 |
6.6166 |
6.6166 |
2.7733 |
2.7733 |
7.7372 |
7.7372 |
2.1606 |
2.1606 |
9.1039 |
9.1039 |
1.0947 |
1.0954 |
1.0954 |
11.1246 |
10.3046 |
10.3046 |
| C9 |
5.1041 |
6.4381 |
3.9200 |
7.6590 |
2.5492 |
8.9774 |
1.5290 |
10.2082 |
| 5.2199 |
5.2199 |
6.6166 |
6.6166 |
4.2068 |
4.2068 |
7.7372 |
7.7372 |
2.7733 |
2.7733 |
9.1039 |
9.1039 |
2.1606 |
2.1606 |
11.1246 |
10.3046 |
10.3046 |
1.0947 |
1.0954 |
1.0954 |
| H10 |
1.0990 |
2.1585 |
2.1585 |
2.7813 |
2.7813 |
4.2090 |
4.2090 |
5.2199 |
5.2199 |
| 1.7577 |
2.5108 |
3.0649 |
3.0649 |
2.5108 |
2.5554 |
3.1016 |
3.1016 |
2.5554 |
4.7356 |
4.3975 |
4.3975 |
4.7356 |
6.1996 |
5.4362 |
5.1422 |
6.1996 |
5.1422 |
5.4362 |
| H11 |
1.0990 |
2.1585 |
2.1585 |
2.7813 |
2.7813 |
4.2090 |
4.2090 |
5.2199 |
5.2199 |
1.7577 |
| 3.0649 |
2.5108 |
2.5108 |
3.0649 |
3.1016 |
2.5554 |
2.5554 |
3.1016 |
4.3975 |
4.7356 |
4.7356 |
4.3975 |
6.1996 |
5.1422 |
5.4362 |
6.1996 |
5.4362 |
5.1422 |
| H12 |
2.1585 |
1.0990 |
2.7814 |
2.1583 |
4.2089 |
2.7821 |
5.2276 |
4.2068 |
6.6166 |
2.5108 |
3.0649 |
| 1.7577 |
3.1013 |
2.5551 |
2.5109 |
3.0650 |
4.7385 |
4.4004 |
3.0996 |
2.5534 |
5.1085 |
5.4022 |
4.8874 |
4.7636 |
4.4252 |
7.3867 |
6.7720 |
6.9978 |
| H13 |
2.1585 |
1.0990 |
2.7814 |
2.1583 |
4.2089 |
2.7821 |
5.2276 |
4.2068 |
6.6166 |
3.0649 |
2.5108 |
1.7577 |
| 2.5551 |
3.1013 |
3.0650 |
2.5109 |
4.4004 |
4.7385 |
2.5534 |
3.0996 |
5.4022 |
5.1085 |
4.8874 |
4.4252 |
4.7636 |
7.3867 |
6.9978 |
6.7720 |
| H14 |
2.1585 |
2.7814 |
1.0990 |
4.2089 |
2.1583 |
5.2276 |
2.7821 |
6.6166 |
4.2068 |
3.0649 |
2.5108 |
3.1013 |
2.5551 |
| 1.7577 |
4.7385 |
4.4004 |
2.5109 |
3.0650 |
5.1085 |
5.4022 |
3.0996 |
2.5534 |
7.3867 |
6.7720 |
6.9978 |
4.8874 |
4.7636 |
4.4252 |
| H15 |
2.1585 |
2.7814 |
1.0990 |
4.2089 |
2.1583 |
5.2276 |
2.7821 |
6.6166 |
4.2068 |
2.5108 |
3.0649 |
2.5551 |
3.1013 |
1.7577 |
| 4.4004 |
4.7385 |
3.0650 |
2.5109 |
5.4022 |
5.1085 |
2.5534 |
3.0996 |
7.3867 |
6.9978 |
6.7720 |
4.8874 |
4.4252 |
4.7636 |
| H16 |
2.7817 |
2.1587 |
4.2094 |
1.0991 |
5.2272 |
2.1578 |
6.6209 |
2.7733 |
7.7372 |
2.5554 |
3.1016 |
2.5109 |
3.0650 |
4.7385 |
4.4004 |
| 1.7577 |
5.4047 |
5.1109 |
3.0621 |
2.5078 |
6.7415 |
6.9667 |
3.7795 |
3.1307 |
2.5868 |
8.6974 |
7.6976 |
7.8971 |
| H17 |
2.7817 |
2.1587 |
4.2094 |
1.0991 |
5.2272 |
2.1578 |
6.6209 |
2.7733 |
7.7372 |
3.1016 |
2.5554 |
3.0650 |
2.5109 |
4.4004 |
4.7385 |
1.7577 |
| 5.1109 |
5.4047 |
2.5078 |
3.0621 |
6.9667 |
6.7415 |
3.7795 |
2.5868 |
3.1307 |
8.6974 |
7.8971 |
7.6976 |
| H18 |
2.7817 |
4.2094 |
2.1587 |
5.2272 |
1.0991 |
6.6209 |
2.1578 |
7.7372 |
2.7733 |
3.1016 |
2.5554 |
4.7385 |
4.4004 |
2.5109 |
3.0650 |
5.4047 |
5.1109 |
| 1.7577 |
6.7415 |
6.9667 |
3.0621 |
2.5078 |
8.6974 |
7.6976 |
7.8971 |
3.7795 |
3.1307 |
2.5868 |
| H19 |
2.7817 |
4.2094 |
2.1587 |
5.2272 |
1.0991 |
6.6209 |
2.1578 |
7.7372 |
2.7733 |
2.5554 |
3.1016 |
4.4004 |
4.7385 |
3.0650 |
2.5109 |
5.1109 |
5.4047 |
1.7577 |
| 6.9667 |
6.7415 |
2.5078 |
3.0621 |
8.6974 |
7.8971 |
7.6976 |
3.7795 |
2.5868 |
3.1307 |
| H20 |
4.2066 |
2.7791 |
5.2250 |
2.1557 |
6.6180 |
1.0979 |
7.7422 |
2.1606 |
9.1039 |
4.7356 |
4.3975 |
3.0996 |
2.5534 |
5.1085 |
5.4022 |
3.0621 |
2.5078 |
6.7415 |
6.9667 |
| 1.7565 |
7.8606 |
7.6619 |
2.5040 |
2.5212 |
3.0764 |
9.9125 |
9.3948 |
9.2279 |
| H21 |
4.2066 |
2.7791 |
5.2250 |
2.1557 |
6.6180 |
1.0979 |
7.7422 |
2.1606 |
9.1039 |
4.3975 |
4.7356 |
2.5534 |
3.0996 |
5.4022 |
5.1085 |
2.5078 |
3.0621 |
6.9667 |
6.7415 |
1.7565 |
| 7.6619 |
7.8606 |
2.5040 |
3.0764 |
2.5212 |
9.9125 |
9.2279 |
9.3948 |
| H22 |
4.2066 |
5.2250 |
2.7791 |
6.6180 |
2.1557 |
7.7422 |
1.0979 |
9.1039 |
2.1606 |
4.3975 |
4.7356 |
5.1085 |
5.4022 |
3.0996 |
2.5534 |
6.7415 |
6.9667 |
3.0621 |
2.5078 |
7.8606 |
7.6619 |
| 1.7565 |
9.9125 |
9.3948 |
9.2279 |
2.5040 |
2.5212 |
3.0764 |
| H23 |
4.2066 |
5.2250 |
2.7791 |
6.6180 |
2.1557 |
7.7422 |
1.0979 |
9.1039 |
2.1606 |
4.7356 |
4.3975 |
5.4022 |
5.1085 |
2.5534 |
3.0996 |
6.9667 |
6.7415 |
2.5078 |
3.0621 |
7.6619 |
7.8606 |
1.7565 |
| 9.9125 |
9.2279 |
9.3948 |
2.5040 |
3.0764 |
2.5212 |
| H24 |
6.0344 |
4.7308 |
7.2840 |
3.5025 |
8.5800 |
2.1815 |
9.8386 |
1.0947 |
11.1246 |
6.1996 |
6.1996 |
4.8874 |
4.8874 |
7.3867 |
7.3867 |
3.7795 |
3.7795 |
8.6974 |
8.6974 |
2.5040 |
2.5040 |
9.9125 |
9.9125 |
| 1.7708 |
1.7708 |
12.0059 |
11.2521 |
11.2521 |
| H25 |
5.2586 |
4.2374 |
6.6508 |
2.8115 |
7.7754 |
2.1750 |
9.1418 |
1.0954 |
10.3046 |
5.4362 |
5.1422 |
4.7636 |
4.4252 |
6.7720 |
6.9978 |
3.1307 |
2.5868 |
7.6976 |
7.8971 |
2.5212 |
3.0764 |
9.3948 |
9.2279 |
1.7708 |
| 1.7693 |
11.2521 |
10.4355 |
10.2844 |
| H26 |
5.2586 |
4.2374 |
6.6508 |
2.8115 |
7.7754 |
2.1750 |
9.1418 |
1.0954 |
10.3046 |
5.1422 |
5.4362 |
4.4252 |
4.7636 |
6.9978 |
6.7720 |
2.5868 |
3.1307 |
7.8971 |
7.6976 |
3.0764 |
2.5212 |
9.2279 |
9.3948 |
1.7708 |
1.7693 |
| 11.2521 |
10.2844 |
10.4355 |
| H27 |
6.0344 |
7.2840 |
4.7308 |
8.5800 |
3.5025 |
9.8386 |
2.1815 |
11.1246 |
1.0947 |
6.1996 |
6.1996 |
7.3867 |
7.3867 |
4.8874 |
4.8874 |
8.6974 |
8.6974 |
3.7795 |
3.7795 |
9.9125 |
9.9125 |
2.5040 |
2.5040 |
12.0059 |
11.2521 |
11.2521 |
| 1.7708 |
1.7708 |
| H28 |
5.2586 |
6.6508 |
4.2374 |
7.7754 |
2.8115 |
9.1418 |
2.1750 |
10.3046 |
1.0954 |
5.1422 |
5.4362 |
6.7720 |
6.9978 |
4.7636 |
4.4252 |
7.6976 |
7.8971 |
3.1307 |
2.5868 |
9.3948 |
9.2279 |
2.5212 |
3.0764 |
11.2521 |
10.4355 |
10.2844 |
1.7708 |
| 1.7693 |
| H29 |
5.2586 |
6.6508 |
4.2374 |
7.7754 |
2.8115 |
9.1418 |
2.1750 |
10.3046 |
1.0954 |
5.4362 |
5.1422 |
6.9978 |
6.7720 |
4.4252 |
4.7636 |
7.8971 |
7.6976 |
2.5868 |
3.1307 |
9.2279 |
9.3948 |
3.0764 |
2.5212 |
11.2521 |
10.2844 |
10.4355 |
1.7708 |
1.7693 |
|
Maximum atom distance is 12.0059Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.242 |
|
C1 |
C3 |
C5 |
113.242 |
|
C2 |
C1 |
C3 |
113.241 |
|
C2 |
C4 |
C6 |
113.293 |
|
C3 |
C5 |
C7 |
113.293 |
|
C4 |
C6 |
C8 |
112.904 |
|
C5 |
C7 |
C9 |
112.904 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
109.289 |
|
C1 |
C2 |
H13 |
109.289 |
|
C1 |
C3 |
H14 |
109.289 |
|
C1 |
C3 |
H15 |
109.289 |
|
C2 |
C1 |
H10 |
109.290 |
|
C2 |
C1 |
H11 |
109.290 |
|
C2 |
C4 |
H16 |
109.316 |
|
C2 |
C4 |
H17 |
109.316 |
|
C3 |
C1 |
H10 |
109.290 |
|
C3 |
C1 |
H11 |
109.290 |
|
C3 |
C5 |
H18 |
109.316 |
|
C3 |
C5 |
H19 |
109.316 |
|
C4 |
C2 |
H12 |
109.288 |
|
C4 |
C2 |
H13 |
109.288 |
|
C4 |
C6 |
H20 |
109.151 |
|
C4 |
C6 |
H21 |
109.151 |
|
C5 |
C3 |
H14 |
109.288 |
|
C5 |
C3 |
H15 |
109.288 |
|
C5 |
C7 |
H22 |
109.151 |
|
C5 |
C7 |
H23 |
109.151 |
|
C6 |
C4 |
H16 |
109.241 |
|
C6 |
C4 |
H17 |
109.241 |
|
C6 |
C8 |
H24 |
111.428 |
|
C6 |
C8 |
H25 |
110.863 |
|
C6 |
C8 |
H26 |
110.863 |
|
C7 |
C5 |
H14 |
96.447 |
|
C7 |
C5 |
H15 |
96.447 |
|
C7 |
C9 |
H27 |
111.428 |
|
C7 |
C9 |
H28 |
110.863 |
|
C7 |
C9 |
H29 |
110.863 |
|
C8 |
C6 |
H20 |
109.579 |
|
C8 |
C6 |
H21 |
109.579 |
|
C9 |
C7 |
H22 |
109.579 |
|
C9 |
C7 |
H23 |
109.579 |
|
H10 |
C1 |
H11 |
106.199 |
|
H12 |
C2 |
H13 |
106.202 |
|
H14 |
C3 |
H15 |
106.202 |
|
H16 |
C4 |
H17 |
106.187 |
|
H18 |
C5 |
H19 |
106.187 |
|
H20 |
C6 |
H21 |
106.256 |
|
H22 |
C7 |
H23 |
106.256 |
|
H24 |
C8 |
H25 |
107.905 |
|
H24 |
C8 |
H26 |
107.905 |
|
H25 |
C8 |
H26 |
107.726 |
|
H27 |
C9 |
H28 |
107.905 |
|
H27 |
C9 |
H29 |
107.905 |
|
H28 |
C9 |
H29 |
107.726 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.