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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
wB97X-D/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3557 |
|
0.3557 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2760 |
-0.4823 |
|
-0.4823 |
0.0000 |
1.2760 |
| C3 |
0.0000 |
-1.2760 |
-0.4823 |
|
-0.4823 |
0.0000 |
-1.2760 |
| C4 |
0.0000 |
2.5506 |
0.3577 |
|
0.3577 |
0.0000 |
2.5506 |
| C5 |
0.0000 |
-2.5506 |
0.3577 |
|
0.3577 |
0.0000 |
-2.5506 |
| C6 |
0.0000 |
3.8292 |
-0.4773 |
|
-0.4773 |
0.0000 |
3.8292 |
| C7 |
0.0000 |
-3.8292 |
-0.4773 |
|
-0.4773 |
0.0000 |
-3.8292 |
| C8 |
0.0000 |
5.0952 |
0.3751 |
|
0.3751 |
0.0000 |
5.0952 |
| C9 |
0.0000 |
-5.0952 |
0.3751 |
|
0.3751 |
0.0000 |
-5.0952 |
| H10 |
0.8772 |
0.0000 |
1.0156 |
|
1.0156 |
0.8772 |
0.0000 |
| H11 |
-0.8772 |
0.0000 |
1.0156 |
|
1.0156 |
-0.8772 |
0.0000 |
| H12 |
0.8773 |
1.2764 |
-1.1420 |
|
-1.1420 |
0.8773 |
1.2764 |
| H13 |
-0.8773 |
1.2764 |
-1.1420 |
|
-1.1420 |
-0.8773 |
1.2764 |
| H14 |
-0.8773 |
-1.2764 |
-1.1420 |
|
-1.1420 |
-0.8773 |
-1.2764 |
| H15 |
0.8773 |
-1.2764 |
-1.1420 |
|
-1.1420 |
0.8773 |
-1.2764 |
| H16 |
0.8771 |
2.5500 |
1.0178 |
|
1.0178 |
0.8771 |
2.5500 |
| H17 |
-0.8771 |
2.5500 |
1.0178 |
|
1.0178 |
-0.8771 |
2.5500 |
| H18 |
-0.8771 |
-2.5500 |
1.0178 |
|
1.0178 |
-0.8771 |
-2.5500 |
| H19 |
0.8771 |
-2.5500 |
1.0178 |
|
1.0178 |
0.8771 |
-2.5500 |
| H20 |
-0.8766 |
3.8290 |
-1.1359 |
|
-1.1359 |
-0.8766 |
3.8290 |
| H21 |
0.8766 |
3.8290 |
-1.1359 |
|
-1.1359 |
0.8766 |
3.8290 |
| H22 |
0.8766 |
-3.8290 |
-1.1359 |
|
-1.1359 |
0.8766 |
-3.8290 |
| H23 |
-0.8766 |
-3.8290 |
-1.1359 |
|
-1.1359 |
-0.8766 |
-3.8290 |
| H24 |
0.0000 |
5.9964 |
-0.2433 |
|
-0.2433 |
0.0000 |
5.9964 |
| H25 |
-0.8829 |
5.1322 |
1.0207 |
|
1.0207 |
-0.8829 |
5.1322 |
| H26 |
0.8829 |
5.1322 |
1.0207 |
|
1.0207 |
0.8829 |
5.1322 |
| H27 |
0.0000 |
-5.9964 |
-0.2433 |
|
-0.2433 |
0.0000 |
-5.9964 |
| H28 |
0.8829 |
-5.1322 |
1.0207 |
|
1.0207 |
0.8829 |
-5.1322 |
| H29 |
-0.8829 |
-5.1322 |
1.0207 |
|
1.0207 |
-0.8829 |
-5.1322 |
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 |
|
1.5265 |
1.5265 |
2.5506 |
2.5506 |
3.9188 |
3.9188 |
5.0952 |
5.0952 |
1.0976 |
1.0976 |
2.1545 |
2.1545 |
2.1545 |
2.1545 |
2.7767 |
2.7767 |
2.7767 |
2.7767 |
4.2018 |
4.2018 |
4.2018 |
4.2018 |
6.0262 |
5.2498 |
5.2498 |
6.0262 |
5.2498 |
5.2498 |
| C2 |
1.5265 |
| 2.5519 |
1.5265 |
3.9176 |
2.5532 |
5.1052 |
3.9142 |
6.4286 |
2.1543 |
2.1543 |
1.0976 |
1.0976 |
2.7784 |
2.7784 |
2.1547 |
2.1547 |
4.2021 |
4.2021 |
2.7773 |
2.7773 |
5.2208 |
5.2208 |
4.7265 |
4.2318 |
4.2318 |
7.2763 |
6.6410 |
6.6410 |
| C3 |
1.5265 |
2.5519 |
| 3.9176 |
1.5265 |
5.1052 |
2.5532 |
6.4286 |
3.9142 |
2.1543 |
2.1543 |
2.7784 |
2.7784 |
1.0976 |
1.0976 |
4.2021 |
4.2021 |
2.1547 |
2.1547 |
5.2208 |
5.2208 |
2.7773 |
2.7773 |
7.2763 |
6.6410 |
6.6410 |
4.7265 |
4.2318 |
4.2318 |
| C4 |
2.5506 |
1.5265 |
3.9176 |
| 5.1011 |
1.5271 |
6.4342 |
2.5447 |
7.6457 |
2.7763 |
2.7763 |
2.1545 |
2.1545 |
4.2029 |
4.2029 |
1.0978 |
1.0978 |
5.2174 |
5.2174 |
2.1526 |
2.1526 |
6.6105 |
6.6105 |
3.4979 |
2.8078 |
2.8078 |
8.5681 |
7.7617 |
7.7617 |
| C5 |
2.5506 |
3.9176 |
1.5265 |
5.1011 |
| 6.4342 |
1.5271 |
7.6457 |
2.5447 |
2.7763 |
2.7763 |
4.2029 |
4.2029 |
2.1545 |
2.1545 |
5.2174 |
5.2174 |
1.0978 |
1.0978 |
6.6105 |
6.6105 |
2.1526 |
2.1526 |
8.5681 |
7.7617 |
7.7617 |
3.4979 |
2.8078 |
2.8078 |
| C6 |
3.9188 |
2.5532 |
5.1052 |
1.5271 |
6.4342 |
| 7.6584 |
1.5262 |
8.9650 |
4.2025 |
4.2025 |
2.7800 |
2.7800 |
5.2229 |
5.2229 |
2.1543 |
2.1543 |
6.6105 |
6.6105 |
1.0965 |
1.0965 |
7.7363 |
7.7363 |
2.1798 |
2.1728 |
2.1728 |
9.8284 |
9.1285 |
9.1285 |
| C7 |
3.9188 |
5.1052 |
2.5532 |
6.4342 |
1.5271 |
7.6584 |
| 8.9650 |
1.5262 |
4.2025 |
4.2025 |
5.2229 |
5.2229 |
2.7800 |
2.7800 |
6.6105 |
6.6105 |
2.1543 |
2.1543 |
7.7363 |
7.7363 |
1.0965 |
1.0965 |
9.8284 |
9.1285 |
9.1285 |
2.1798 |
2.1728 |
2.1728 |
| C8 |
5.0952 |
3.9142 |
6.4286 |
2.5447 |
7.6457 |
1.5262 |
8.9650 |
| 10.1903 |
5.2096 |
5.2096 |
4.2017 |
4.2017 |
6.6082 |
6.6082 |
2.7677 |
2.7677 |
7.7221 |
7.7221 |
2.1575 |
2.1575 |
9.0935 |
9.0935 |
1.0930 |
1.0944 |
1.0944 |
11.1088 |
10.2857 |
10.2857 |
| C9 |
5.0952 |
6.4286 |
3.9142 |
7.6457 |
2.5447 |
8.9650 |
1.5262 |
10.1903 |
| 5.2096 |
5.2096 |
6.6082 |
6.6082 |
4.2017 |
4.2017 |
7.7221 |
7.7221 |
2.7677 |
2.7677 |
9.0935 |
9.0935 |
2.1575 |
2.1575 |
11.1088 |
10.2857 |
10.2857 |
1.0930 |
1.0944 |
1.0944 |
| H10 |
1.0976 |
2.1543 |
2.1543 |
2.7763 |
2.7763 |
4.2025 |
4.2025 |
5.2096 |
5.2096 |
| 1.7543 |
2.5069 |
3.0598 |
3.0598 |
2.5069 |
2.5500 |
3.0952 |
3.0952 |
2.5500 |
4.7293 |
4.3921 |
4.3921 |
4.7293 |
6.1896 |
5.4256 |
5.1322 |
6.1896 |
5.1322 |
5.4256 |
| H11 |
1.0976 |
2.1543 |
2.1543 |
2.7763 |
2.7763 |
4.2025 |
4.2025 |
5.2096 |
5.2096 |
1.7543 |
| 3.0598 |
2.5069 |
2.5069 |
3.0598 |
3.0952 |
2.5500 |
2.5500 |
3.0952 |
4.3921 |
4.7293 |
4.7293 |
4.3921 |
6.1896 |
5.1322 |
5.4256 |
6.1896 |
5.4256 |
5.1322 |
| H12 |
2.1545 |
1.0976 |
2.7784 |
2.1545 |
4.2029 |
2.7800 |
5.2229 |
4.2017 |
6.6082 |
2.5069 |
3.0598 |
| 1.7545 |
3.0976 |
2.5528 |
2.5074 |
3.0602 |
4.7312 |
4.3939 |
3.0971 |
2.5526 |
5.1054 |
5.3983 |
4.8842 |
4.7584 |
4.4209 |
7.3804 |
6.7637 |
6.9889 |
| H13 |
2.1545 |
1.0976 |
2.7784 |
2.1545 |
4.2029 |
2.7800 |
5.2229 |
4.2017 |
6.6082 |
3.0598 |
2.5069 |
1.7545 |
| 2.5528 |
3.0976 |
3.0602 |
2.5074 |
4.3939 |
4.7312 |
2.5526 |
3.0971 |
5.3983 |
5.1054 |
4.8842 |
4.4209 |
4.7584 |
7.3804 |
6.9889 |
6.7637 |
| H14 |
2.1545 |
2.7784 |
1.0976 |
4.2029 |
2.1545 |
5.2229 |
2.7800 |
6.6082 |
4.2017 |
3.0598 |
2.5069 |
3.0976 |
2.5528 |
| 1.7545 |
4.7312 |
4.3939 |
2.5074 |
3.0602 |
5.1054 |
5.3983 |
3.0971 |
2.5526 |
7.3804 |
6.7637 |
6.9889 |
4.8842 |
4.7584 |
4.4209 |
| H15 |
2.1545 |
2.7784 |
1.0976 |
4.2029 |
2.1545 |
5.2229 |
2.7800 |
6.6082 |
4.2017 |
2.5069 |
3.0598 |
2.5528 |
3.0976 |
1.7545 |
| 4.3939 |
4.7312 |
3.0602 |
2.5074 |
5.3983 |
5.1054 |
2.5526 |
3.0971 |
7.3804 |
6.9889 |
6.7637 |
4.8842 |
4.4209 |
4.7584 |
| H16 |
2.7767 |
2.1547 |
4.2021 |
1.0978 |
5.2174 |
2.1543 |
6.6105 |
2.7677 |
7.7221 |
2.5500 |
3.0952 |
2.5074 |
3.0602 |
4.7312 |
4.3939 |
| 1.7543 |
5.3933 |
5.1000 |
3.0578 |
2.5049 |
6.7328 |
6.9574 |
3.7733 |
3.1250 |
2.5822 |
8.6834 |
7.6822 |
7.8812 |
| H17 |
2.7767 |
2.1547 |
4.2021 |
1.0978 |
5.2174 |
2.1543 |
6.6105 |
2.7677 |
7.7221 |
3.0952 |
2.5500 |
3.0602 |
2.5074 |
4.3939 |
4.7312 |
1.7543 |
| 5.1000 |
5.3933 |
2.5049 |
3.0578 |
6.9574 |
6.7328 |
3.7733 |
2.5822 |
3.1250 |
8.6834 |
7.8812 |
7.6822 |
| H18 |
2.7767 |
4.2021 |
2.1547 |
5.2174 |
1.0978 |
6.6105 |
2.1543 |
7.7221 |
2.7677 |
3.0952 |
2.5500 |
4.7312 |
4.3939 |
2.5074 |
3.0602 |
5.3933 |
5.1000 |
| 1.7543 |
6.7328 |
6.9574 |
3.0578 |
2.5049 |
8.6834 |
7.6822 |
7.8812 |
3.7733 |
3.1250 |
2.5822 |
| H19 |
2.7767 |
4.2021 |
2.1547 |
5.2174 |
1.0978 |
6.6105 |
2.1543 |
7.7221 |
2.7677 |
2.5500 |
3.0952 |
4.3939 |
4.7312 |
3.0602 |
2.5074 |
5.1000 |
5.3933 |
1.7543 |
| 6.9574 |
6.7328 |
2.5049 |
3.0578 |
8.6834 |
7.8812 |
7.6822 |
3.7733 |
2.5822 |
3.1250 |
| H20 |
4.2018 |
2.7773 |
5.2208 |
2.1526 |
6.6105 |
1.0965 |
7.7363 |
2.1575 |
9.0935 |
4.7293 |
4.3921 |
3.0971 |
2.5526 |
5.1054 |
5.3983 |
3.0578 |
2.5049 |
6.7328 |
6.9574 |
| 1.7532 |
7.8561 |
7.6580 |
2.5026 |
2.5198 |
3.0733 |
9.9047 |
9.3835 |
9.2170 |
| H21 |
4.2018 |
2.7773 |
5.2208 |
2.1526 |
6.6105 |
1.0965 |
7.7363 |
2.1575 |
9.0935 |
4.3921 |
4.7293 |
2.5526 |
3.0971 |
5.3983 |
5.1054 |
2.5049 |
3.0578 |
6.9574 |
6.7328 |
1.7532 |
| 7.6580 |
7.8561 |
2.5026 |
3.0733 |
2.5198 |
9.9047 |
9.2170 |
9.3835 |
| H22 |
4.2018 |
5.2208 |
2.7773 |
6.6105 |
2.1526 |
7.7363 |
1.0965 |
9.0935 |
2.1575 |
4.3921 |
4.7293 |
5.1054 |
5.3983 |
3.0971 |
2.5526 |
6.7328 |
6.9574 |
3.0578 |
2.5049 |
7.8561 |
7.6580 |
| 1.7532 |
9.9047 |
9.3835 |
9.2170 |
2.5026 |
2.5198 |
3.0733 |
| H23 |
4.2018 |
5.2208 |
2.7773 |
6.6105 |
2.1526 |
7.7363 |
1.0965 |
9.0935 |
2.1575 |
4.7293 |
4.3921 |
5.3983 |
5.1054 |
2.5526 |
3.0971 |
6.9574 |
6.7328 |
2.5049 |
3.0578 |
7.6580 |
7.8561 |
1.7532 |
| 9.9047 |
9.2170 |
9.3835 |
2.5026 |
3.0733 |
2.5198 |
| H24 |
6.0262 |
4.7265 |
7.2763 |
3.4979 |
8.5681 |
2.1798 |
9.8284 |
1.0930 |
11.1088 |
6.1896 |
6.1896 |
4.8842 |
4.8842 |
7.3804 |
7.3804 |
3.7733 |
3.7733 |
8.6834 |
8.6834 |
2.5026 |
2.5026 |
9.9047 |
9.9047 |
| 1.7675 |
1.7675 |
11.9928 |
11.2349 |
11.2349 |
| H25 |
5.2498 |
4.2318 |
6.6410 |
2.8078 |
7.7617 |
2.1728 |
9.1285 |
1.0944 |
10.2857 |
5.4256 |
5.1322 |
4.7584 |
4.4209 |
6.7637 |
6.9889 |
3.1250 |
2.5822 |
7.6822 |
7.8812 |
2.5198 |
3.0733 |
9.3835 |
9.2170 |
1.7675 |
| 1.7658 |
11.2349 |
10.4151 |
10.2643 |
| H26 |
5.2498 |
4.2318 |
6.6410 |
2.8078 |
7.7617 |
2.1728 |
9.1285 |
1.0944 |
10.2857 |
5.1322 |
5.4256 |
4.4209 |
4.7584 |
6.9889 |
6.7637 |
2.5822 |
3.1250 |
7.8812 |
7.6822 |
3.0733 |
2.5198 |
9.2170 |
9.3835 |
1.7675 |
1.7658 |
| 11.2349 |
10.2643 |
10.4151 |
| H27 |
6.0262 |
7.2763 |
4.7265 |
8.5681 |
3.4979 |
9.8284 |
2.1798 |
11.1088 |
1.0930 |
6.1896 |
6.1896 |
7.3804 |
7.3804 |
4.8842 |
4.8842 |
8.6834 |
8.6834 |
3.7733 |
3.7733 |
9.9047 |
9.9047 |
2.5026 |
2.5026 |
11.9928 |
11.2349 |
11.2349 |
| 1.7675 |
1.7675 |
| H28 |
5.2498 |
6.6410 |
4.2318 |
7.7617 |
2.8078 |
9.1285 |
2.1728 |
10.2857 |
1.0944 |
5.1322 |
5.4256 |
6.7637 |
6.9889 |
4.7584 |
4.4209 |
7.6822 |
7.8812 |
3.1250 |
2.5822 |
9.3835 |
9.2170 |
2.5198 |
3.0733 |
11.2349 |
10.4151 |
10.2643 |
1.7675 |
| 1.7658 |
| H29 |
5.2498 |
6.6410 |
4.2318 |
7.7617 |
2.8078 |
9.1285 |
2.1728 |
10.2857 |
1.0944 |
5.4256 |
5.1322 |
6.9889 |
6.7637 |
4.4209 |
4.7584 |
7.8812 |
7.6822 |
2.5822 |
3.1250 |
9.2170 |
9.3835 |
3.0733 |
2.5198 |
11.2349 |
10.2643 |
10.4151 |
1.7675 |
1.7658 |
|
Maximum atom distance is 11.9928Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.320 |
|
C1 |
C3 |
C5 |
113.320 |
|
C2 |
C1 |
C3 |
113.410 |
|
C2 |
C4 |
C6 |
113.470 |
|
C3 |
C5 |
C7 |
113.470 |
|
C4 |
C6 |
C8 |
112.902 |
|
C5 |
C7 |
C9 |
112.902 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
109.285 |
|
C1 |
C2 |
H13 |
109.285 |
|
C1 |
C3 |
H14 |
109.285 |
|
C1 |
C3 |
H15 |
109.285 |
|
C2 |
C1 |
H10 |
109.269 |
|
C2 |
C1 |
H11 |
109.269 |
|
C2 |
C4 |
H16 |
109.297 |
|
C2 |
C4 |
H17 |
109.297 |
|
C3 |
C1 |
H10 |
109.269 |
|
C3 |
C1 |
H11 |
109.269 |
|
C3 |
C5 |
H18 |
109.297 |
|
C3 |
C5 |
H19 |
109.297 |
|
C4 |
C2 |
H12 |
109.293 |
|
C4 |
C2 |
H13 |
109.293 |
|
C4 |
C6 |
H20 |
109.164 |
|
C4 |
C6 |
H21 |
109.164 |
|
C5 |
C3 |
H14 |
109.293 |
|
C5 |
C3 |
H15 |
109.293 |
|
C5 |
C7 |
H22 |
109.164 |
|
C5 |
C7 |
H23 |
109.164 |
|
C6 |
C4 |
H16 |
109.222 |
|
C6 |
C4 |
H17 |
109.222 |
|
C6 |
C8 |
H24 |
111.592 |
|
C6 |
C8 |
H25 |
110.948 |
|
C6 |
C8 |
H26 |
110.948 |
|
C7 |
C5 |
H14 |
96.579 |
|
C7 |
C5 |
H15 |
96.579 |
|
C7 |
C9 |
H27 |
111.592 |
|
C7 |
C9 |
H28 |
110.948 |
|
C7 |
C9 |
H29 |
110.948 |
|
C8 |
C6 |
H20 |
109.612 |
|
C8 |
C6 |
H21 |
109.612 |
|
C9 |
C7 |
H22 |
109.612 |
|
C9 |
C7 |
H23 |
109.612 |
|
H10 |
C1 |
H11 |
106.093 |
|
H12 |
C2 |
H13 |
106.111 |
|
H14 |
C3 |
H15 |
106.111 |
|
H16 |
C4 |
H17 |
106.069 |
|
H18 |
C5 |
H19 |
106.069 |
|
H20 |
C6 |
H21 |
106.161 |
|
H22 |
C7 |
H23 |
106.161 |
|
H24 |
C8 |
H25 |
107.810 |
|
H24 |
C8 |
H26 |
107.810 |
|
H25 |
C8 |
H26 |
107.562 |
|
H27 |
C9 |
H28 |
107.810 |
|
H27 |
C9 |
H29 |
107.810 |
|
H28 |
C9 |
H29 |
107.562 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.