|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/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 |
0.3637 |
|
0.3637 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2871 |
-0.4821 |
|
-0.4821 |
0.0000 |
1.2871 |
C3 |
0.0000 |
-1.2871 |
-0.4821 |
|
-0.4821 |
0.0000 |
-1.2871 |
C4 |
0.0000 |
2.5741 |
0.3635 |
|
0.3635 |
0.0000 |
2.5741 |
C5 |
0.0000 |
-2.5741 |
0.3635 |
|
0.3635 |
0.0000 |
-2.5741 |
C6 |
0.0000 |
3.8617 |
-0.4819 |
|
-0.4819 |
0.0000 |
3.8617 |
C7 |
0.0000 |
-3.8617 |
-0.4819 |
|
-0.4819 |
0.0000 |
-3.8617 |
C8 |
0.0000 |
5.1417 |
0.3714 |
|
0.3714 |
0.0000 |
5.1417 |
C9 |
0.0000 |
-5.1417 |
0.3714 |
|
0.3714 |
0.0000 |
-5.1417 |
H10 |
0.8807 |
0.0000 |
1.0232 |
|
1.0232 |
0.8807 |
0.0000 |
H11 |
-0.8807 |
0.0000 |
1.0232 |
|
1.0232 |
-0.8807 |
0.0000 |
H12 |
0.8807 |
1.2870 |
-1.1416 |
|
-1.1416 |
0.8807 |
1.2870 |
H13 |
-0.8807 |
1.2870 |
-1.1416 |
|
-1.1416 |
-0.8807 |
1.2870 |
H14 |
-0.8807 |
-1.2870 |
-1.1416 |
|
-1.1416 |
-0.8807 |
-1.2870 |
H15 |
0.8807 |
-1.2870 |
-1.1416 |
|
-1.1416 |
0.8807 |
-1.2870 |
H16 |
0.8807 |
2.5749 |
1.0232 |
|
1.0232 |
0.8807 |
2.5749 |
H17 |
-0.8807 |
2.5749 |
1.0232 |
|
1.0232 |
-0.8807 |
2.5749 |
H18 |
-0.8807 |
-2.5749 |
1.0232 |
|
1.0232 |
-0.8807 |
-2.5749 |
H19 |
0.8807 |
-2.5749 |
1.0232 |
|
1.0232 |
0.8807 |
-2.5749 |
H20 |
-0.8798 |
3.8591 |
-1.1408 |
|
-1.1408 |
-0.8798 |
3.8591 |
H21 |
0.8798 |
3.8591 |
-1.1408 |
|
-1.1408 |
0.8798 |
3.8591 |
H22 |
0.8798 |
-3.8591 |
-1.1408 |
|
-1.1408 |
0.8798 |
-3.8591 |
H23 |
-0.8798 |
-3.8591 |
-1.1408 |
|
-1.1408 |
-0.8798 |
-3.8591 |
H24 |
0.0000 |
6.0401 |
-0.2554 |
|
-0.2554 |
0.0000 |
6.0401 |
H25 |
-0.8856 |
5.1815 |
1.0168 |
|
1.0168 |
-0.8856 |
5.1815 |
H26 |
0.8856 |
5.1815 |
1.0168 |
|
1.0168 |
0.8856 |
5.1815 |
H27 |
0.0000 |
-6.0401 |
-0.2554 |
|
-0.2554 |
0.0000 |
-6.0401 |
H28 |
0.8856 |
-5.1815 |
1.0168 |
|
1.0168 |
0.8856 |
-5.1815 |
H29 |
-0.8856 |
-5.1815 |
1.0168 |
|
1.0168 |
-0.8856 |
-5.1815 |
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 |
|
1.5401 |
1.5401 |
2.5741 |
2.5741 |
3.9532 |
3.9532 |
5.1417 |
5.1417 |
1.1002 |
1.1002 |
2.1675 |
2.1675 |
2.1675 |
2.1675 |
2.8001 |
2.8001 |
2.8001 |
2.8001 |
4.2344 |
4.2344 |
4.2344 |
4.2344 |
6.0717 |
5.2971 |
5.2971 |
6.0717 |
5.2971 |
5.2971 |
C2 |
1.5401 |
| 2.5742 |
1.5400 |
3.9527 |
2.5746 |
5.1488 |
3.9480 |
6.4852 |
2.1675 |
2.1675 |
1.1003 |
1.1003 |
2.7993 |
2.7993 |
2.1679 |
2.1679 |
4.2375 |
4.2375 |
2.7970 |
2.7970 |
5.2622 |
5.2622 |
4.7584 |
4.2659 |
4.2659 |
7.3307 |
6.6988 |
6.6988 |
C3 |
1.5401 |
2.5742 |
| 3.9527 |
1.5400 |
5.1488 |
2.5746 |
6.4852 |
3.9480 |
2.1675 |
2.1675 |
2.7993 |
2.7993 |
1.1003 |
1.1003 |
4.2375 |
4.2375 |
2.1679 |
2.1679 |
5.2622 |
5.2622 |
2.7970 |
2.7970 |
7.3307 |
6.6988 |
6.6988 |
4.7584 |
4.2659 |
4.2659 |
C4 |
2.5741 |
1.5400 |
3.9527 |
| 5.1482 |
1.5403 |
6.4911 |
2.5676 |
7.7158 |
2.7994 |
2.7994 |
2.1674 |
2.1674 |
4.2366 |
4.2366 |
1.1003 |
1.1003 |
5.2653 |
5.2653 |
2.1652 |
2.1652 |
6.6650 |
6.6650 |
3.5208 |
2.8301 |
2.8301 |
8.6364 |
7.8333 |
7.8333 |
C5 |
2.5741 |
3.9527 |
1.5400 |
5.1482 |
| 6.4911 |
1.5403 |
7.7158 |
2.5676 |
2.7994 |
2.7994 |
4.2366 |
4.2366 |
2.1674 |
2.1674 |
5.2653 |
5.2653 |
1.1003 |
1.1003 |
6.6650 |
6.6650 |
2.1652 |
2.1652 |
8.6364 |
7.8333 |
7.8333 |
3.5208 |
2.8301 |
2.8301 |
C6 |
3.9532 |
2.5746 |
5.1488 |
1.5403 |
6.4911 |
| 7.7234 |
1.5383 |
9.0437 |
4.2372 |
4.2372 |
2.8000 |
2.8000 |
5.2650 |
5.2650 |
2.1672 |
2.1672 |
6.6686 |
6.6686 |
1.0992 |
1.0992 |
7.7986 |
7.7986 |
2.1901 |
2.1845 |
2.1845 |
9.9044 |
9.2092 |
9.2092 |
C7 |
3.9532 |
5.1488 |
2.5746 |
6.4911 |
1.5403 |
7.7234 |
| 9.0437 |
1.5383 |
4.2372 |
4.2372 |
5.2650 |
5.2650 |
2.8000 |
2.8000 |
6.6686 |
6.6686 |
2.1672 |
2.1672 |
7.7986 |
7.7986 |
1.0992 |
1.0992 |
9.9044 |
9.2092 |
9.2092 |
2.1901 |
2.1845 |
2.1845 |
C8 |
5.1417 |
3.9480 |
6.4852 |
2.5676 |
7.7158 |
1.5383 |
9.0437 |
| 10.2834 |
5.2571 |
5.2571 |
4.2336 |
4.2336 |
6.6628 |
6.6628 |
2.7908 |
2.7908 |
7.7940 |
7.7940 |
2.1693 |
2.1693 |
9.1692 |
9.1692 |
1.0955 |
1.0965 |
1.0965 |
11.1993 |
10.3812 |
10.3812 |
C9 |
5.1417 |
6.4852 |
3.9480 |
7.7158 |
2.5676 |
9.0437 |
1.5383 |
10.2834 |
| 5.2571 |
5.2571 |
6.6628 |
6.6628 |
4.2336 |
4.2336 |
7.7940 |
7.7940 |
2.7908 |
2.7908 |
9.1692 |
9.1692 |
2.1693 |
2.1693 |
11.1993 |
10.3812 |
10.3812 |
1.0955 |
1.0965 |
1.0965 |
H10 |
1.1002 |
2.1675 |
2.1675 |
2.7994 |
2.7994 |
4.2372 |
4.2372 |
5.2571 |
5.2571 |
| 1.7614 |
2.5185 |
3.0733 |
3.0733 |
2.5185 |
2.5749 |
3.1197 |
3.1197 |
2.5749 |
4.7618 |
4.4244 |
4.4244 |
4.7618 |
6.2364 |
5.4743 |
5.1815 |
6.2364 |
5.1815 |
5.4743 |
H11 |
1.1002 |
2.1675 |
2.1675 |
2.7994 |
2.7994 |
4.2372 |
4.2372 |
5.2571 |
5.2571 |
1.7614 |
| 3.0733 |
2.5185 |
2.5185 |
3.0733 |
3.1197 |
2.5749 |
2.5749 |
3.1197 |
4.4244 |
4.7618 |
4.7618 |
4.4244 |
6.2364 |
5.1815 |
5.4743 |
6.2364 |
5.4743 |
5.1815 |
H12 |
2.1675 |
1.1003 |
2.7993 |
2.1674 |
4.2366 |
2.8000 |
5.2650 |
4.2336 |
6.6628 |
2.5185 |
3.0733 |
| 1.7615 |
3.1190 |
2.5739 |
2.5189 |
3.0737 |
4.7647 |
4.4272 |
3.1169 |
2.5721 |
5.1460 |
5.4389 |
4.9146 |
4.7902 |
4.4527 |
7.4328 |
6.8191 |
7.0441 |
H13 |
2.1675 |
1.1003 |
2.7993 |
2.1674 |
4.2366 |
2.8000 |
5.2650 |
4.2336 |
6.6628 |
3.0733 |
2.5185 |
1.7615 |
| 2.5739 |
3.1190 |
3.0737 |
2.5189 |
4.4272 |
4.7647 |
2.5721 |
3.1169 |
5.4389 |
5.1460 |
4.9146 |
4.4527 |
4.7902 |
7.4328 |
7.0441 |
6.8191 |
H14 |
2.1675 |
2.7993 |
1.1003 |
4.2366 |
2.1674 |
5.2650 |
2.8000 |
6.6628 |
4.2336 |
3.0733 |
2.5185 |
3.1190 |
2.5739 |
| 1.7615 |
4.7647 |
4.4272 |
2.5189 |
3.0737 |
5.1460 |
5.4389 |
3.1169 |
2.5721 |
7.4328 |
6.8191 |
7.0441 |
4.9146 |
4.7902 |
4.4527 |
H15 |
2.1675 |
2.7993 |
1.1003 |
4.2366 |
2.1674 |
5.2650 |
2.8000 |
6.6628 |
4.2336 |
2.5185 |
3.0733 |
2.5739 |
3.1190 |
1.7615 |
| 4.4272 |
4.7647 |
3.0737 |
2.5189 |
5.4389 |
5.1460 |
2.5721 |
3.1169 |
7.4328 |
7.0441 |
6.8191 |
4.9146 |
4.4527 |
4.7902 |
H16 |
2.8001 |
2.1679 |
4.2375 |
1.1003 |
5.2653 |
2.1672 |
6.6686 |
2.7908 |
7.7940 |
2.5749 |
3.1197 |
2.5189 |
3.0737 |
4.7647 |
4.4272 |
| 1.7613 |
5.4427 |
5.1498 |
3.0710 |
2.5163 |
6.7881 |
7.0127 |
3.7971 |
3.1487 |
2.6067 |
8.7538 |
7.7564 |
7.9550 |
H17 |
2.8001 |
2.1679 |
4.2375 |
1.1003 |
5.2653 |
2.1672 |
6.6686 |
2.7908 |
7.7940 |
3.1197 |
2.5749 |
3.0737 |
2.5189 |
4.4272 |
4.7647 |
1.7613 |
| 5.1498 |
5.4427 |
2.5163 |
3.0710 |
7.0127 |
6.7881 |
3.7971 |
2.6067 |
3.1487 |
8.7538 |
7.9550 |
7.7564 |
H18 |
2.8001 |
4.2375 |
2.1679 |
5.2653 |
1.1003 |
6.6686 |
2.1672 |
7.7940 |
2.7908 |
3.1197 |
2.5749 |
4.7647 |
4.4272 |
2.5189 |
3.0737 |
5.4427 |
5.1498 |
| 1.7613 |
6.7881 |
7.0127 |
3.0710 |
2.5163 |
8.7538 |
7.7564 |
7.9550 |
3.7971 |
3.1487 |
2.6067 |
H19 |
2.8001 |
4.2375 |
2.1679 |
5.2653 |
1.1003 |
6.6686 |
2.1672 |
7.7940 |
2.7908 |
2.5749 |
3.1197 |
4.4272 |
4.7647 |
3.0737 |
2.5189 |
5.1498 |
5.4427 |
1.7613 |
| 7.0127 |
6.7881 |
2.5163 |
3.0710 |
8.7538 |
7.9550 |
7.7564 |
3.7971 |
2.6067 |
3.1487 |
H20 |
4.2344 |
2.7970 |
5.2622 |
2.1652 |
6.6650 |
1.0992 |
7.7986 |
2.1693 |
9.1692 |
4.7618 |
4.4244 |
3.1169 |
2.5721 |
5.1460 |
5.4389 |
3.0710 |
2.5163 |
6.7881 |
7.0127 |
| 1.7596 |
7.9162 |
7.7181 |
2.5129 |
2.5306 |
3.0855 |
9.9775 |
9.4607 |
9.2945 |
H21 |
4.2344 |
2.7970 |
5.2622 |
2.1652 |
6.6650 |
1.0992 |
7.7986 |
2.1693 |
9.1692 |
4.4244 |
4.7618 |
2.5721 |
3.1169 |
5.4389 |
5.1460 |
2.5163 |
3.0710 |
7.0127 |
6.7881 |
1.7596 |
| 7.7181 |
7.9162 |
2.5129 |
3.0855 |
2.5306 |
9.9775 |
9.2945 |
9.4607 |
H22 |
4.2344 |
5.2622 |
2.7970 |
6.6650 |
2.1652 |
7.7986 |
1.0992 |
9.1692 |
2.1693 |
4.4244 |
4.7618 |
5.1460 |
5.4389 |
3.1169 |
2.5721 |
6.7881 |
7.0127 |
3.0710 |
2.5163 |
7.9162 |
7.7181 |
| 1.7596 |
9.9775 |
9.4607 |
9.2945 |
2.5129 |
2.5306 |
3.0855 |
H23 |
4.2344 |
5.2622 |
2.7970 |
6.6650 |
2.1652 |
7.7986 |
1.0992 |
9.1692 |
2.1693 |
4.7618 |
4.4244 |
5.4389 |
5.1460 |
2.5721 |
3.1169 |
7.0127 |
6.7881 |
2.5163 |
3.0710 |
7.7181 |
7.9162 |
1.7596 |
| 9.9775 |
9.2945 |
9.4607 |
2.5129 |
3.0855 |
2.5306 |
H24 |
6.0717 |
4.7584 |
7.3307 |
3.5208 |
8.6364 |
2.1901 |
9.9044 |
1.0955 |
11.1993 |
6.2364 |
6.2364 |
4.9146 |
4.9146 |
7.4328 |
7.4328 |
3.7971 |
3.7971 |
8.7538 |
8.7538 |
2.5129 |
2.5129 |
9.9775 |
9.9775 |
| 1.7719 |
1.7719 |
12.0802 |
11.3282 |
11.3282 |
H25 |
5.2971 |
4.2659 |
6.6988 |
2.8301 |
7.8333 |
2.1845 |
9.2092 |
1.0965 |
10.3812 |
5.4743 |
5.1815 |
4.7902 |
4.4527 |
6.8191 |
7.0441 |
3.1487 |
2.6067 |
7.7564 |
7.9550 |
2.5306 |
3.0855 |
9.4607 |
9.2945 |
1.7719 |
| 1.7711 |
11.3282 |
10.5133 |
10.3631 |
H26 |
5.2971 |
4.2659 |
6.6988 |
2.8301 |
7.8333 |
2.1845 |
9.2092 |
1.0965 |
10.3812 |
5.1815 |
5.4743 |
4.4527 |
4.7902 |
7.0441 |
6.8191 |
2.6067 |
3.1487 |
7.9550 |
7.7564 |
3.0855 |
2.5306 |
9.2945 |
9.4607 |
1.7719 |
1.7711 |
| 11.3282 |
10.3631 |
10.5133 |
H27 |
6.0717 |
7.3307 |
4.7584 |
8.6364 |
3.5208 |
9.9044 |
2.1901 |
11.1993 |
1.0955 |
6.2364 |
6.2364 |
7.4328 |
7.4328 |
4.9146 |
4.9146 |
8.7538 |
8.7538 |
3.7971 |
3.7971 |
9.9775 |
9.9775 |
2.5129 |
2.5129 |
12.0802 |
11.3282 |
11.3282 |
| 1.7719 |
1.7719 |
H28 |
5.2971 |
6.6988 |
4.2659 |
7.8333 |
2.8301 |
9.2092 |
2.1845 |
10.3812 |
1.0965 |
5.1815 |
5.4743 |
6.8191 |
7.0441 |
4.7902 |
4.4527 |
7.7564 |
7.9550 |
3.1487 |
2.6067 |
9.4607 |
9.2945 |
2.5306 |
3.0855 |
11.3282 |
10.5133 |
10.3631 |
1.7719 |
| 1.7711 |
H29 |
5.2971 |
6.6988 |
4.2659 |
7.8333 |
2.8301 |
9.2092 |
2.1845 |
10.3812 |
1.0965 |
5.4743 |
5.1815 |
7.0441 |
6.8191 |
4.4527 |
4.7902 |
7.9550 |
7.7564 |
2.6067 |
3.1487 |
9.2945 |
9.4607 |
3.0855 |
2.5306 |
11.3282 |
10.3631 |
10.5133 |
1.7719 |
1.7711 |
|
Maximum atom distance is 12.0802Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
113.382 |
|
C1 |
C3 |
C5 |
113.382 |
C2 |
C1 |
C3 |
113.376 |
|
C2 |
C4 |
C6 |
113.406 |
C3 |
C5 |
C7 |
113.406 |
|
C4 |
C6 |
C8 |
113.024 |
C5 |
C7 |
C9 |
113.024 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H12 |
109.214 |
|
C1 |
C2 |
H13 |
109.214 |
C1 |
C3 |
H14 |
109.214 |
|
C1 |
C3 |
H15 |
109.214 |
C2 |
C1 |
H10 |
109.219 |
|
C2 |
C1 |
H11 |
109.219 |
C2 |
C4 |
H16 |
109.257 |
|
C2 |
C4 |
H17 |
109.257 |
C3 |
C1 |
H10 |
109.219 |
|
C3 |
C1 |
H11 |
109.219 |
C3 |
C5 |
H18 |
109.257 |
|
C3 |
C5 |
H19 |
109.257 |
C4 |
C2 |
H12 |
109.221 |
|
C4 |
C2 |
H13 |
109.221 |
C4 |
C6 |
H20 |
109.088 |
|
C4 |
C6 |
H21 |
109.088 |
C5 |
C3 |
H14 |
109.221 |
|
C5 |
C3 |
H15 |
109.221 |
C5 |
C7 |
H22 |
109.088 |
|
C5 |
C7 |
H23 |
109.088 |
C6 |
C4 |
H16 |
109.174 |
|
C6 |
C4 |
H17 |
109.174 |
C6 |
C8 |
H24 |
111.406 |
|
C6 |
C8 |
H25 |
110.898 |
C6 |
C8 |
H26 |
110.898 |
|
C7 |
C5 |
H14 |
96.620 |
C7 |
C5 |
H15 |
96.620 |
|
C7 |
C9 |
H27 |
111.406 |
C7 |
C9 |
H28 |
110.898 |
|
C7 |
C9 |
H29 |
110.898 |
C8 |
C6 |
H20 |
109.543 |
|
C8 |
C6 |
H21 |
109.543 |
C9 |
C7 |
H22 |
109.543 |
|
C9 |
C7 |
H23 |
109.543 |
H10 |
C1 |
H11 |
106.348 |
|
H12 |
C2 |
H13 |
106.348 |
H14 |
C3 |
H15 |
106.348 |
|
H16 |
C4 |
H17 |
106.330 |
H18 |
C5 |
H19 |
106.330 |
|
H20 |
C6 |
H21 |
106.333 |
H22 |
C7 |
H23 |
106.333 |
|
H24 |
C8 |
H25 |
107.877 |
H24 |
C8 |
H26 |
107.877 |
|
H25 |
C8 |
H26 |
107.733 |
H27 |
C9 |
H28 |
107.877 |
|
H27 |
C9 |
H29 |
107.877 |
H28 |
C9 |
H29 |
107.733 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.