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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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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
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.3601 |
|
0.3601 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2790 |
-0.4804 |
|
-0.4804 |
0.0000 |
1.2790 |
C3 |
0.0000 |
-1.2790 |
-0.4804 |
|
-0.4804 |
0.0000 |
-1.2790 |
C4 |
0.0000 |
2.5576 |
0.3606 |
|
0.3606 |
0.0000 |
2.5576 |
C5 |
0.0000 |
-2.5576 |
0.3606 |
|
0.3606 |
0.0000 |
-2.5576 |
C6 |
0.0000 |
3.8378 |
-0.4791 |
|
-0.4791 |
0.0000 |
3.8378 |
C7 |
0.0000 |
-3.8378 |
-0.4791 |
|
-0.4791 |
0.0000 |
-3.8378 |
C8 |
0.0000 |
5.1079 |
0.3711 |
|
0.3711 |
0.0000 |
5.1079 |
C9 |
0.0000 |
-5.1079 |
0.3711 |
|
0.3711 |
0.0000 |
-5.1079 |
H10 |
0.8798 |
0.0000 |
1.0215 |
|
1.0215 |
0.8798 |
0.0000 |
H11 |
-0.8798 |
0.0000 |
1.0215 |
|
1.0215 |
-0.8798 |
0.0000 |
H12 |
0.8799 |
1.2791 |
-1.1418 |
|
-1.1418 |
0.8799 |
1.2791 |
H13 |
-0.8799 |
1.2791 |
-1.1418 |
|
-1.1418 |
-0.8799 |
1.2791 |
H14 |
-0.8799 |
-1.2791 |
-1.1418 |
|
-1.1418 |
-0.8799 |
-1.2791 |
H15 |
0.8799 |
-1.2791 |
-1.1418 |
|
-1.1418 |
0.8799 |
-1.2791 |
H16 |
0.8798 |
2.5583 |
1.0222 |
|
1.0222 |
0.8798 |
2.5583 |
H17 |
-0.8798 |
2.5583 |
1.0222 |
|
1.0222 |
-0.8798 |
2.5583 |
H18 |
-0.8798 |
-2.5583 |
1.0222 |
|
1.0222 |
-0.8798 |
-2.5583 |
H19 |
0.8798 |
-2.5583 |
1.0222 |
|
1.0222 |
0.8798 |
-2.5583 |
H20 |
-0.8790 |
3.8350 |
-1.1399 |
|
-1.1399 |
-0.8790 |
3.8350 |
H21 |
0.8790 |
3.8350 |
-1.1399 |
|
-1.1399 |
0.8790 |
3.8350 |
H22 |
0.8790 |
-3.8350 |
-1.1399 |
|
-1.1399 |
0.8790 |
-3.8350 |
H23 |
-0.8790 |
-3.8350 |
-1.1399 |
|
-1.1399 |
-0.8790 |
-3.8350 |
H24 |
0.0000 |
6.0093 |
-0.2511 |
|
-0.2511 |
0.0000 |
6.0093 |
H25 |
-0.8848 |
5.1472 |
1.0178 |
|
1.0178 |
-0.8848 |
5.1472 |
H26 |
0.8848 |
5.1472 |
1.0178 |
|
1.0178 |
0.8848 |
5.1472 |
H27 |
0.0000 |
-6.0093 |
-0.2511 |
|
-0.2511 |
0.0000 |
-6.0093 |
H28 |
0.8848 |
-5.1472 |
1.0178 |
|
1.0178 |
0.8848 |
-5.1472 |
H29 |
-0.8848 |
-5.1472 |
1.0178 |
|
1.0178 |
-0.8848 |
-5.1472 |
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 |
|
1.5305 |
1.5305 |
2.5576 |
2.5576 |
3.9284 |
3.9284 |
5.1079 |
5.1079 |
1.1007 |
1.1007 |
2.1601 |
2.1601 |
2.1601 |
2.1601 |
2.7852 |
2.7852 |
2.7852 |
2.7852 |
4.2107 |
4.2107 |
4.2107 |
4.2107 |
6.0403 |
5.2640 |
5.2640 |
6.0403 |
5.2640 |
5.2640 |
C2 |
1.5305 |
| 2.5581 |
1.5304 |
3.9277 |
2.5587 |
5.1168 |
3.9224 |
6.4434 |
2.1600 |
2.1600 |
1.1007 |
1.1007 |
2.7849 |
2.7849 |
2.1607 |
2.1607 |
4.2139 |
4.2139 |
2.7822 |
2.7822 |
5.2307 |
5.2307 |
4.7358 |
4.2415 |
4.2415 |
7.2919 |
6.6577 |
6.6577 |
C3 |
1.5305 |
2.5581 |
| 3.9277 |
1.5304 |
5.1168 |
2.5587 |
6.4434 |
3.9224 |
2.1600 |
2.1600 |
2.7849 |
2.7849 |
1.1007 |
1.1007 |
4.2139 |
4.2139 |
2.1607 |
2.1607 |
5.2307 |
5.2307 |
2.7822 |
2.7822 |
7.2919 |
6.6577 |
6.6577 |
4.7358 |
4.2415 |
4.2415 |
C4 |
2.5576 |
1.5304 |
3.9277 |
| 5.1152 |
1.5309 |
6.4503 |
2.5503 |
7.6655 |
2.7843 |
2.7843 |
2.1601 |
2.1601 |
4.2133 |
4.2133 |
1.1008 |
1.1008 |
5.2331 |
5.2331 |
2.1577 |
2.1577 |
6.6249 |
6.6249 |
3.5055 |
2.8144 |
2.8144 |
8.5887 |
7.7833 |
7.7833 |
C5 |
2.5576 |
3.9277 |
1.5304 |
5.1152 |
| 6.4503 |
1.5309 |
7.6655 |
2.5503 |
2.7843 |
2.7843 |
4.2133 |
4.2133 |
2.1601 |
2.1601 |
5.2331 |
5.2331 |
1.1008 |
1.1008 |
6.6249 |
6.6249 |
2.1577 |
2.1577 |
8.5887 |
7.7833 |
7.7833 |
3.5055 |
2.8144 |
2.8144 |
C6 |
3.9284 |
2.5587 |
5.1168 |
1.5309 |
6.4503 |
| 7.6755 |
1.5284 |
8.9859 |
4.2136 |
4.2136 |
2.7857 |
2.7857 |
5.2341 |
5.2341 |
2.1598 |
2.1598 |
6.6286 |
6.6286 |
1.0997 |
1.0997 |
7.7511 |
7.7511 |
2.1835 |
2.1767 |
2.1767 |
9.8497 |
9.1517 |
9.1517 |
C7 |
3.9284 |
5.1168 |
2.5587 |
6.4503 |
1.5309 |
7.6755 |
| 8.9859 |
1.5284 |
4.2136 |
4.2136 |
5.2341 |
5.2341 |
2.7857 |
2.7857 |
6.6286 |
6.6286 |
2.1598 |
2.1598 |
7.7511 |
7.7511 |
1.0997 |
1.0997 |
9.8497 |
9.1517 |
9.1517 |
2.1835 |
2.1767 |
2.1767 |
C8 |
5.1079 |
3.9224 |
6.4434 |
2.5503 |
7.6655 |
1.5284 |
8.9859 |
| 10.2157 |
5.2237 |
5.2237 |
4.2098 |
4.2098 |
6.6224 |
6.6224 |
2.7745 |
2.7745 |
7.7439 |
7.7439 |
2.1624 |
2.1624 |
9.1121 |
9.1121 |
1.0953 |
1.0966 |
1.0966 |
11.1345 |
10.3135 |
10.3135 |
C9 |
5.1079 |
6.4434 |
3.9224 |
7.6655 |
2.5503 |
8.9859 |
1.5284 |
10.2157 |
| 5.2237 |
5.2237 |
6.6224 |
6.6224 |
4.2098 |
4.2098 |
7.7439 |
7.7439 |
2.7745 |
2.7745 |
9.1121 |
9.1121 |
2.1624 |
2.1624 |
11.1345 |
10.3135 |
10.3135 |
1.0953 |
1.0966 |
1.0966 |
H10 |
1.1007 |
2.1600 |
2.1600 |
2.7843 |
2.7843 |
4.2136 |
4.2136 |
5.2237 |
5.2237 |
| 1.7596 |
2.5132 |
3.0680 |
3.0680 |
2.5132 |
2.5583 |
3.1051 |
3.1051 |
2.5583 |
4.7405 |
4.4021 |
4.4021 |
4.7405 |
6.2053 |
5.4413 |
5.1472 |
6.2053 |
5.1472 |
5.4413 |
H11 |
1.1007 |
2.1600 |
2.1600 |
2.7843 |
2.7843 |
4.2136 |
4.2136 |
5.2237 |
5.2237 |
1.7596 |
| 3.0680 |
2.5132 |
2.5132 |
3.0680 |
3.1051 |
2.5583 |
2.5583 |
3.1051 |
4.4021 |
4.7405 |
4.7405 |
4.4021 |
6.2053 |
5.1472 |
5.4413 |
6.2053 |
5.4413 |
5.1472 |
H12 |
2.1601 |
1.1007 |
2.7849 |
2.1601 |
4.2133 |
2.7857 |
5.2341 |
4.2098 |
6.6224 |
2.5132 |
3.0680 |
| 1.7598 |
3.1050 |
2.5582 |
2.5138 |
3.0685 |
4.7440 |
4.4056 |
3.1026 |
2.5559 |
5.1141 |
5.4081 |
4.8931 |
4.7687 |
4.4302 |
7.3952 |
6.7795 |
7.0054 |
H13 |
2.1601 |
1.1007 |
2.7849 |
2.1601 |
4.2133 |
2.7857 |
5.2341 |
4.2098 |
6.6224 |
3.0680 |
2.5132 |
1.7598 |
| 2.5582 |
3.1050 |
3.0685 |
2.5138 |
4.4056 |
4.7440 |
2.5559 |
3.1026 |
5.4081 |
5.1141 |
4.8931 |
4.4302 |
4.7687 |
7.3952 |
7.0054 |
6.7795 |
H14 |
2.1601 |
2.7849 |
1.1007 |
4.2133 |
2.1601 |
5.2341 |
2.7857 |
6.6224 |
4.2098 |
3.0680 |
2.5132 |
3.1050 |
2.5582 |
| 1.7598 |
4.7440 |
4.4056 |
2.5138 |
3.0685 |
5.1141 |
5.4081 |
3.1026 |
2.5559 |
7.3952 |
6.7795 |
7.0054 |
4.8931 |
4.7687 |
4.4302 |
H15 |
2.1601 |
2.7849 |
1.1007 |
4.2133 |
2.1601 |
5.2341 |
2.7857 |
6.6224 |
4.2098 |
2.5132 |
3.0680 |
2.5582 |
3.1050 |
1.7598 |
| 4.4056 |
4.7440 |
3.0685 |
2.5138 |
5.4081 |
5.1141 |
2.5559 |
3.1026 |
7.3952 |
7.0054 |
6.7795 |
4.8931 |
4.4302 |
4.7687 |
H16 |
2.7852 |
2.1607 |
4.2139 |
1.1008 |
5.2331 |
2.1598 |
6.6286 |
2.7745 |
7.7439 |
2.5583 |
3.1051 |
2.5138 |
3.0685 |
4.7440 |
4.4056 |
| 1.7596 |
5.4108 |
5.1167 |
3.0656 |
2.5108 |
6.7490 |
6.9744 |
3.7821 |
3.1331 |
2.5889 |
8.7063 |
7.7056 |
7.9050 |
H17 |
2.7852 |
2.1607 |
4.2139 |
1.1008 |
5.2331 |
2.1598 |
6.6286 |
2.7745 |
7.7439 |
3.1051 |
2.5583 |
3.0685 |
2.5138 |
4.4056 |
4.7440 |
1.7596 |
| 5.1167 |
5.4108 |
2.5108 |
3.0656 |
6.9744 |
6.7490 |
3.7821 |
2.5889 |
3.1331 |
8.7063 |
7.9050 |
7.7056 |
H18 |
2.7852 |
4.2139 |
2.1607 |
5.2331 |
1.1008 |
6.6286 |
2.1598 |
7.7439 |
2.7745 |
3.1051 |
2.5583 |
4.7440 |
4.4056 |
2.5138 |
3.0685 |
5.4108 |
5.1167 |
| 1.7596 |
6.7490 |
6.9744 |
3.0656 |
2.5108 |
8.7063 |
7.7056 |
7.9050 |
3.7821 |
3.1331 |
2.5889 |
H19 |
2.7852 |
4.2139 |
2.1607 |
5.2331 |
1.1008 |
6.6286 |
2.1598 |
7.7439 |
2.7745 |
2.5583 |
3.1051 |
4.4056 |
4.7440 |
3.0685 |
2.5138 |
5.1167 |
5.4108 |
1.7596 |
| 6.9744 |
6.7490 |
2.5108 |
3.0656 |
8.7063 |
7.9050 |
7.7056 |
3.7821 |
2.5889 |
3.1331 |
H20 |
4.2107 |
2.7822 |
5.2307 |
2.1577 |
6.6249 |
1.0997 |
7.7511 |
2.1624 |
9.1121 |
4.7405 |
4.4021 |
3.1026 |
2.5559 |
5.1141 |
5.4081 |
3.0656 |
2.5108 |
6.7490 |
6.9744 |
| 1.7580 |
7.8689 |
7.6700 |
2.5080 |
2.5254 |
3.0803 |
9.9233 |
9.4046 |
9.2377 |
H21 |
4.2107 |
2.7822 |
5.2307 |
2.1577 |
6.6249 |
1.0997 |
7.7511 |
2.1624 |
9.1121 |
4.4021 |
4.7405 |
2.5559 |
3.1026 |
5.4081 |
5.1141 |
2.5108 |
3.0656 |
6.9744 |
6.7490 |
1.7580 |
| 7.6700 |
7.8689 |
2.5080 |
3.0803 |
2.5254 |
9.9233 |
9.2377 |
9.4046 |
H22 |
4.2107 |
5.2307 |
2.7822 |
6.6249 |
2.1577 |
7.7511 |
1.0997 |
9.1121 |
2.1624 |
4.4021 |
4.7405 |
5.1141 |
5.4081 |
3.1026 |
2.5559 |
6.7490 |
6.9744 |
3.0656 |
2.5108 |
7.8689 |
7.6700 |
| 1.7580 |
9.9233 |
9.4046 |
9.2377 |
2.5080 |
2.5254 |
3.0803 |
H23 |
4.2107 |
5.2307 |
2.7822 |
6.6249 |
2.1577 |
7.7511 |
1.0997 |
9.1121 |
2.1624 |
4.7405 |
4.4021 |
5.4081 |
5.1141 |
2.5559 |
3.1026 |
6.9744 |
6.7490 |
2.5108 |
3.0656 |
7.6700 |
7.8689 |
1.7580 |
| 9.9233 |
9.2377 |
9.4046 |
2.5080 |
3.0803 |
2.5254 |
H24 |
6.0403 |
4.7358 |
7.2919 |
3.5055 |
8.5887 |
2.1835 |
9.8497 |
1.0953 |
11.1345 |
6.2053 |
6.2053 |
4.8931 |
4.8931 |
7.3952 |
7.3952 |
3.7821 |
3.7821 |
8.7063 |
8.7063 |
2.5080 |
2.5080 |
9.9233 |
9.9233 |
| 1.7709 |
1.7709 |
12.0186 |
11.2633 |
11.2633 |
H25 |
5.2640 |
4.2415 |
6.6577 |
2.8144 |
7.7833 |
2.1767 |
9.1517 |
1.0966 |
10.3135 |
5.4413 |
5.1472 |
4.7687 |
4.4302 |
6.7795 |
7.0054 |
3.1331 |
2.5889 |
7.7056 |
7.9050 |
2.5254 |
3.0803 |
9.4046 |
9.2377 |
1.7709 |
| 1.7696 |
11.2633 |
10.4455 |
10.2945 |
H26 |
5.2640 |
4.2415 |
6.6577 |
2.8144 |
7.7833 |
2.1767 |
9.1517 |
1.0966 |
10.3135 |
5.1472 |
5.4413 |
4.4302 |
4.7687 |
7.0054 |
6.7795 |
2.5889 |
3.1331 |
7.9050 |
7.7056 |
3.0803 |
2.5254 |
9.2377 |
9.4046 |
1.7709 |
1.7696 |
| 11.2633 |
10.2945 |
10.4455 |
H27 |
6.0403 |
7.2919 |
4.7358 |
8.5887 |
3.5055 |
9.8497 |
2.1835 |
11.1345 |
1.0953 |
6.2053 |
6.2053 |
7.3952 |
7.3952 |
4.8931 |
4.8931 |
8.7063 |
8.7063 |
3.7821 |
3.7821 |
9.9233 |
9.9233 |
2.5080 |
2.5080 |
12.0186 |
11.2633 |
11.2633 |
| 1.7709 |
1.7709 |
H28 |
5.2640 |
6.6577 |
4.2415 |
7.7833 |
2.8144 |
9.1517 |
2.1767 |
10.3135 |
1.0966 |
5.1472 |
5.4413 |
6.7795 |
7.0054 |
4.7687 |
4.4302 |
7.7056 |
7.9050 |
3.1331 |
2.5889 |
9.4046 |
9.2377 |
2.5254 |
3.0803 |
11.2633 |
10.4455 |
10.2945 |
1.7709 |
| 1.7696 |
H29 |
5.2640 |
6.6577 |
4.2415 |
7.7833 |
2.8144 |
9.1517 |
2.1767 |
10.3135 |
1.0966 |
5.4413 |
5.1472 |
7.0054 |
6.7795 |
4.4302 |
4.7687 |
7.9050 |
7.7056 |
2.5889 |
3.1331 |
9.2377 |
9.4046 |
3.0803 |
2.5254 |
11.2633 |
10.2945 |
10.4455 |
1.7709 |
1.7696 |
|
Maximum atom distance is 12.0186Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
113.355 |
|
C1 |
C3 |
C5 |
113.355 |
C2 |
C1 |
C3 |
113.379 |
|
C2 |
C4 |
C6 |
113.404 |
C3 |
C5 |
C7 |
113.404 |
|
C4 |
C6 |
C8 |
112.941 |
C5 |
C7 |
C9 |
112.941 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H12 |
109.271 |
|
C1 |
C2 |
H13 |
109.271 |
C1 |
C3 |
H14 |
109.271 |
|
C1 |
C3 |
H15 |
109.271 |
C2 |
C1 |
H10 |
109.269 |
|
C2 |
C1 |
H11 |
109.269 |
C2 |
C4 |
H16 |
109.319 |
|
C2 |
C4 |
H17 |
109.319 |
C3 |
C1 |
H10 |
109.269 |
|
C3 |
C1 |
H11 |
109.269 |
C3 |
C5 |
H18 |
109.319 |
|
C3 |
C5 |
H19 |
109.319 |
C4 |
C2 |
H12 |
109.277 |
|
C4 |
C2 |
H13 |
109.277 |
C4 |
C6 |
H20 |
109.115 |
|
C4 |
C6 |
H21 |
109.115 |
C5 |
C3 |
H14 |
109.277 |
|
C5 |
C3 |
H15 |
109.277 |
C5 |
C7 |
H22 |
109.115 |
|
C5 |
C7 |
H23 |
109.115 |
C6 |
C4 |
H16 |
109.214 |
|
C6 |
C4 |
H17 |
109.214 |
C6 |
C8 |
H24 |
111.587 |
|
C6 |
C8 |
H25 |
110.970 |
C6 |
C8 |
H26 |
110.970 |
|
C7 |
C5 |
H14 |
96.514 |
C7 |
C5 |
H15 |
96.514 |
|
C7 |
C9 |
H27 |
111.587 |
C7 |
C9 |
H28 |
110.970 |
|
C7 |
C9 |
H29 |
110.970 |
C8 |
C6 |
H20 |
109.654 |
|
C8 |
C6 |
H21 |
109.654 |
C9 |
C7 |
H22 |
109.654 |
|
C9 |
C7 |
H23 |
109.654 |
H10 |
C1 |
H11 |
106.130 |
|
H12 |
C2 |
H13 |
106.135 |
H14 |
C3 |
H15 |
106.135 |
|
H16 |
C4 |
H17 |
106.112 |
H18 |
C5 |
H19 |
106.112 |
|
H20 |
C6 |
H21 |
106.131 |
H22 |
C7 |
H23 |
106.131 |
|
H24 |
C8 |
H25 |
107.784 |
H24 |
C8 |
H26 |
107.784 |
|
H25 |
C8 |
H26 |
107.572 |
H27 |
C9 |
H28 |
107.784 |
|
H27 |
C9 |
H29 |
107.784 |
H28 |
C9 |
H29 |
107.572 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.