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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
MP2/6-31G(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 |
0.3595 |
|
0.3595 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2731 |
-0.4824 |
|
-0.4824 |
0.0000 |
1.2731 |
| C3 |
0.0000 |
-1.2731 |
-0.4824 |
|
-0.4824 |
0.0000 |
-1.2731 |
| C4 |
0.0000 |
2.5457 |
0.3598 |
|
0.3598 |
0.0000 |
2.5457 |
| C5 |
0.0000 |
-2.5457 |
0.3598 |
|
0.3598 |
0.0000 |
-2.5457 |
| C6 |
0.0000 |
3.8195 |
-0.4808 |
|
-0.4808 |
0.0000 |
3.8195 |
| C7 |
0.0000 |
-3.8195 |
-0.4808 |
|
-0.4808 |
0.0000 |
-3.8195 |
| C8 |
0.0000 |
5.0836 |
0.3746 |
|
0.3746 |
0.0000 |
5.0836 |
| C9 |
0.0000 |
-5.0836 |
0.3746 |
|
0.3746 |
0.0000 |
-5.0836 |
| H10 |
0.8769 |
0.0000 |
1.0168 |
|
1.0168 |
0.8769 |
0.0000 |
| H11 |
-0.8769 |
0.0000 |
1.0168 |
|
1.0168 |
-0.8769 |
0.0000 |
| H12 |
0.8769 |
1.2730 |
-1.1397 |
|
-1.1397 |
0.8769 |
1.2730 |
| H13 |
-0.8769 |
1.2730 |
-1.1397 |
|
-1.1397 |
-0.8769 |
1.2730 |
| H14 |
-0.8769 |
-1.2730 |
-1.1397 |
|
-1.1397 |
-0.8769 |
-1.2730 |
| H15 |
0.8769 |
-1.2730 |
-1.1397 |
|
-1.1397 |
0.8769 |
-1.2730 |
| H16 |
0.8767 |
2.5459 |
1.0174 |
|
1.0174 |
0.8767 |
2.5459 |
| H17 |
-0.8767 |
2.5459 |
1.0174 |
|
1.0174 |
-0.8767 |
2.5459 |
| H18 |
-0.8767 |
-2.5459 |
1.0174 |
|
1.0174 |
-0.8767 |
-2.5459 |
| H19 |
0.8767 |
-2.5459 |
1.0174 |
|
1.0174 |
0.8767 |
-2.5459 |
| H20 |
-0.8761 |
3.8178 |
-1.1370 |
|
-1.1370 |
-0.8761 |
3.8178 |
| H21 |
0.8761 |
3.8178 |
-1.1370 |
|
-1.1370 |
0.8761 |
3.8178 |
| H22 |
0.8761 |
-3.8178 |
-1.1370 |
|
-1.1370 |
0.8761 |
-3.8178 |
| H23 |
-0.8761 |
-3.8178 |
-1.1370 |
|
-1.1370 |
-0.8761 |
-3.8178 |
| H24 |
0.0000 |
5.9854 |
-0.2399 |
|
-0.2399 |
0.0000 |
5.9854 |
| H25 |
-0.8813 |
5.1175 |
1.0184 |
|
1.0184 |
-0.8813 |
5.1175 |
| H26 |
0.8813 |
5.1175 |
1.0184 |
|
1.0184 |
0.8813 |
5.1175 |
| H27 |
0.0000 |
-5.9854 |
-0.2399 |
|
-0.2399 |
0.0000 |
-5.9854 |
| H28 |
0.8813 |
-5.1175 |
1.0184 |
|
1.0184 |
0.8813 |
-5.1175 |
| H29 |
-0.8813 |
-5.1175 |
1.0184 |
|
1.0184 |
-0.8813 |
-5.1175 |
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 |
|
1.5263 |
1.5263 |
2.5457 |
2.5457 |
3.9109 |
3.9109 |
5.0836 |
5.0836 |
1.0958 |
1.0958 |
2.1534 |
2.1534 |
2.1534 |
2.1534 |
2.7718 |
2.7718 |
2.7718 |
2.7718 |
4.1932 |
4.1932 |
4.1932 |
4.1932 |
6.0153 |
5.2344 |
5.2344 |
6.0153 |
5.2344 |
5.2344 |
| C2 |
1.5263 |
| 2.5461 |
1.5261 |
3.9105 |
2.5464 |
5.0926 |
3.9057 |
6.4142 |
2.1534 |
2.1534 |
1.0958 |
1.0958 |
2.7719 |
2.7719 |
2.1536 |
2.1536 |
4.1955 |
4.1955 |
2.7698 |
2.7698 |
5.2070 |
5.2070 |
4.7185 |
4.2200 |
4.2200 |
7.2625 |
6.6233 |
6.6233 |
| C3 |
1.5263 |
2.5461 |
| 3.9105 |
1.5261 |
5.0926 |
2.5464 |
6.4142 |
3.9057 |
2.1534 |
2.1534 |
2.7719 |
2.7719 |
1.0958 |
1.0958 |
4.1955 |
4.1955 |
2.1536 |
2.1536 |
5.2070 |
5.2070 |
2.7698 |
2.7698 |
7.2625 |
6.6233 |
6.6233 |
4.7185 |
4.2200 |
4.2200 |
| C4 |
2.5457 |
1.5261 |
3.9105 |
| 5.0914 |
1.5262 |
6.4205 |
2.5379 |
7.6293 |
2.7715 |
2.7715 |
2.1534 |
2.1534 |
4.1952 |
4.1952 |
1.0959 |
1.0959 |
5.2082 |
5.2082 |
2.1508 |
2.1508 |
6.5956 |
6.5956 |
3.4916 |
2.7972 |
2.7972 |
8.5521 |
7.7417 |
7.7417 |
| C5 |
2.5457 |
3.9105 |
1.5261 |
5.0914 |
| 6.4205 |
1.5262 |
7.6293 |
2.5379 |
2.7715 |
2.7715 |
4.1952 |
4.1952 |
2.1534 |
2.1534 |
5.2082 |
5.2082 |
1.0959 |
1.0959 |
6.5956 |
6.5956 |
2.1508 |
2.1508 |
8.5521 |
7.7417 |
7.7417 |
3.4916 |
2.7972 |
2.7972 |
| C6 |
3.9109 |
2.5464 |
5.0926 |
1.5262 |
6.4205 |
| 7.6390 |
1.5263 |
8.9441 |
4.1953 |
4.1953 |
2.7727 |
2.7727 |
5.2093 |
5.2093 |
2.1530 |
2.1530 |
6.5978 |
6.5978 |
1.0946 |
1.0946 |
7.7154 |
7.7154 |
2.1792 |
2.1700 |
2.1700 |
9.8078 |
9.1046 |
9.1046 |
| C7 |
3.9109 |
5.0926 |
2.5464 |
6.4205 |
1.5262 |
7.6390 |
| 8.9441 |
1.5263 |
4.1953 |
4.1953 |
5.2093 |
5.2093 |
2.7727 |
2.7727 |
6.5978 |
6.5978 |
2.1530 |
2.1530 |
7.7154 |
7.7154 |
1.0946 |
1.0946 |
9.8078 |
9.1046 |
9.1046 |
2.1792 |
2.1700 |
2.1700 |
| C8 |
5.0836 |
3.9057 |
6.4142 |
2.5379 |
7.6293 |
1.5263 |
8.9441 |
| 10.1672 |
5.1985 |
5.1985 |
4.1931 |
4.1931 |
6.5930 |
6.5930 |
2.7608 |
2.7608 |
7.7065 |
7.7065 |
2.1574 |
2.1574 |
9.0712 |
9.0712 |
1.0912 |
1.0920 |
1.0920 |
11.0860 |
10.2593 |
10.2593 |
| C9 |
5.0836 |
6.4142 |
3.9057 |
7.6293 |
2.5379 |
8.9441 |
1.5263 |
10.1672 |
| 5.1985 |
5.1985 |
6.5930 |
6.5930 |
4.1931 |
4.1931 |
7.7065 |
7.7065 |
2.7608 |
2.7608 |
9.0712 |
9.0712 |
2.1574 |
2.1574 |
11.0860 |
10.2593 |
10.2593 |
1.0912 |
1.0920 |
1.0920 |
| H10 |
1.0958 |
2.1534 |
2.1534 |
2.7715 |
2.7715 |
4.1953 |
4.1953 |
5.1985 |
5.1985 |
| 1.7537 |
2.5041 |
3.0572 |
3.0572 |
2.5041 |
2.5459 |
3.0914 |
3.0914 |
2.5459 |
4.7209 |
4.3834 |
4.3834 |
4.7209 |
6.1784 |
5.4111 |
5.1175 |
6.1784 |
5.1175 |
5.4111 |
| H11 |
1.0958 |
2.1534 |
2.1534 |
2.7715 |
2.7715 |
4.1953 |
4.1953 |
5.1985 |
5.1985 |
1.7537 |
| 3.0572 |
2.5041 |
2.5041 |
3.0572 |
3.0914 |
2.5459 |
2.5459 |
3.0914 |
4.3834 |
4.7209 |
4.7209 |
4.3834 |
6.1784 |
5.1175 |
5.4111 |
6.1784 |
5.4111 |
5.1175 |
| H12 |
2.1534 |
1.0958 |
2.7719 |
2.1534 |
4.1952 |
2.7727 |
5.2093 |
4.1931 |
6.5930 |
2.5041 |
3.0572 |
| 1.7537 |
3.0916 |
2.5460 |
2.5046 |
3.0575 |
4.7235 |
4.3860 |
3.0901 |
2.5448 |
5.0908 |
5.3842 |
4.8770 |
4.7464 |
4.4087 |
7.3663 |
6.7450 |
6.9704 |
| H13 |
2.1534 |
1.0958 |
2.7719 |
2.1534 |
4.1952 |
2.7727 |
5.2093 |
4.1931 |
6.5930 |
3.0572 |
2.5041 |
1.7537 |
| 2.5460 |
3.0916 |
3.0575 |
2.5046 |
4.3860 |
4.7235 |
2.5448 |
3.0901 |
5.3842 |
5.0908 |
4.8770 |
4.4087 |
4.7464 |
7.3663 |
6.9704 |
6.7450 |
| H14 |
2.1534 |
2.7719 |
1.0958 |
4.1952 |
2.1534 |
5.2093 |
2.7727 |
6.5930 |
4.1931 |
3.0572 |
2.5041 |
3.0916 |
2.5460 |
| 1.7537 |
4.7235 |
4.3860 |
2.5046 |
3.0575 |
5.0908 |
5.3842 |
3.0901 |
2.5448 |
7.3663 |
6.7450 |
6.9704 |
4.8770 |
4.7464 |
4.4087 |
| H15 |
2.1534 |
2.7719 |
1.0958 |
4.1952 |
2.1534 |
5.2093 |
2.7727 |
6.5930 |
4.1931 |
2.5041 |
3.0572 |
2.5460 |
3.0916 |
1.7537 |
| 4.3860 |
4.7235 |
3.0575 |
2.5046 |
5.3842 |
5.0908 |
2.5448 |
3.0901 |
7.3663 |
6.9704 |
6.7450 |
4.8770 |
4.4087 |
4.7464 |
| H16 |
2.7718 |
2.1536 |
4.1955 |
1.0959 |
5.2082 |
2.1530 |
6.5978 |
2.7608 |
7.7065 |
2.5459 |
3.0914 |
2.5046 |
3.0575 |
4.7235 |
4.3860 |
| 1.7534 |
5.3852 |
5.0918 |
3.0547 |
2.5018 |
6.7185 |
6.9434 |
3.7656 |
3.1151 |
2.5716 |
8.6678 |
7.6633 |
7.8624 |
| H17 |
2.7718 |
2.1536 |
4.1955 |
1.0959 |
5.2082 |
2.1530 |
6.5978 |
2.7608 |
7.7065 |
3.0914 |
2.5459 |
3.0575 |
2.5046 |
4.3860 |
4.7235 |
1.7534 |
| 5.0918 |
5.3852 |
2.5018 |
3.0547 |
6.9434 |
6.7185 |
3.7656 |
2.5716 |
3.1151 |
8.6678 |
7.8624 |
7.6633 |
| H18 |
2.7718 |
4.1955 |
2.1536 |
5.2082 |
1.0959 |
6.5978 |
2.1530 |
7.7065 |
2.7608 |
3.0914 |
2.5459 |
4.7235 |
4.3860 |
2.5046 |
3.0575 |
5.3852 |
5.0918 |
| 1.7534 |
6.7185 |
6.9434 |
3.0547 |
2.5018 |
8.6678 |
7.6633 |
7.8624 |
3.7656 |
3.1151 |
2.5716 |
| H19 |
2.7718 |
4.1955 |
2.1536 |
5.2082 |
1.0959 |
6.5978 |
2.1530 |
7.7065 |
2.7608 |
2.5459 |
3.0914 |
4.3860 |
4.7235 |
3.0575 |
2.5046 |
5.0918 |
5.3852 |
1.7534 |
| 6.9434 |
6.7185 |
2.5018 |
3.0547 |
8.6678 |
7.8624 |
7.6633 |
3.7656 |
2.5716 |
3.1151 |
| H20 |
4.1932 |
2.7698 |
5.2070 |
2.1508 |
6.5956 |
1.0946 |
7.7154 |
2.1574 |
9.0712 |
4.7209 |
4.3834 |
3.0901 |
2.5448 |
5.0908 |
5.3842 |
3.0547 |
2.5018 |
6.7185 |
6.9434 |
| 1.7522 |
7.8341 |
7.6356 |
2.5041 |
2.5169 |
3.0697 |
9.8830 |
9.3581 |
9.1916 |
| H21 |
4.1932 |
2.7698 |
5.2070 |
2.1508 |
6.5956 |
1.0946 |
7.7154 |
2.1574 |
9.0712 |
4.3834 |
4.7209 |
2.5448 |
3.0901 |
5.3842 |
5.0908 |
2.5018 |
3.0547 |
6.9434 |
6.7185 |
1.7522 |
| 7.6356 |
7.8341 |
2.5041 |
3.0697 |
2.5169 |
9.8830 |
9.1916 |
9.3581 |
| H22 |
4.1932 |
5.2070 |
2.7698 |
6.5956 |
2.1508 |
7.7154 |
1.0946 |
9.0712 |
2.1574 |
4.3834 |
4.7209 |
5.0908 |
5.3842 |
3.0901 |
2.5448 |
6.7185 |
6.9434 |
3.0547 |
2.5018 |
7.8341 |
7.6356 |
| 1.7522 |
9.8830 |
9.3581 |
9.1916 |
2.5041 |
2.5169 |
3.0697 |
| H23 |
4.1932 |
5.2070 |
2.7698 |
6.5956 |
2.1508 |
7.7154 |
1.0946 |
9.0712 |
2.1574 |
4.7209 |
4.3834 |
5.3842 |
5.0908 |
2.5448 |
3.0901 |
6.9434 |
6.7185 |
2.5018 |
3.0547 |
7.6356 |
7.8341 |
1.7522 |
| 9.8830 |
9.1916 |
9.3581 |
2.5041 |
3.0697 |
2.5169 |
| H24 |
6.0153 |
4.7185 |
7.2625 |
3.4916 |
8.5521 |
2.1792 |
9.8078 |
1.0912 |
11.0860 |
6.1784 |
6.1784 |
4.8770 |
4.8770 |
7.3663 |
7.3663 |
3.7656 |
3.7656 |
8.6678 |
8.6678 |
2.5041 |
2.5041 |
9.8830 |
9.8830 |
| 1.7645 |
1.7645 |
11.9707 |
11.2086 |
11.2086 |
| H25 |
5.2344 |
4.2200 |
6.6233 |
2.7972 |
7.7417 |
2.1700 |
9.1046 |
1.0920 |
10.2593 |
5.4111 |
5.1175 |
4.7464 |
4.4087 |
6.7450 |
6.9704 |
3.1151 |
2.5716 |
7.6633 |
7.8624 |
2.5169 |
3.0697 |
9.3581 |
9.1916 |
1.7645 |
| 1.7627 |
11.2086 |
10.3856 |
10.2349 |
| H26 |
5.2344 |
4.2200 |
6.6233 |
2.7972 |
7.7417 |
2.1700 |
9.1046 |
1.0920 |
10.2593 |
5.1175 |
5.4111 |
4.4087 |
4.7464 |
6.9704 |
6.7450 |
2.5716 |
3.1151 |
7.8624 |
7.6633 |
3.0697 |
2.5169 |
9.1916 |
9.3581 |
1.7645 |
1.7627 |
| 11.2086 |
10.2349 |
10.3856 |
| H27 |
6.0153 |
7.2625 |
4.7185 |
8.5521 |
3.4916 |
9.8078 |
2.1792 |
11.0860 |
1.0912 |
6.1784 |
6.1784 |
7.3663 |
7.3663 |
4.8770 |
4.8770 |
8.6678 |
8.6678 |
3.7656 |
3.7656 |
9.8830 |
9.8830 |
2.5041 |
2.5041 |
11.9707 |
11.2086 |
11.2086 |
| 1.7645 |
1.7645 |
| H28 |
5.2344 |
6.6233 |
4.2200 |
7.7417 |
2.7972 |
9.1046 |
2.1700 |
10.2593 |
1.0920 |
5.1175 |
5.4111 |
6.7450 |
6.9704 |
4.7464 |
4.4087 |
7.6633 |
7.8624 |
3.1151 |
2.5716 |
9.3581 |
9.1916 |
2.5169 |
3.0697 |
11.2086 |
10.3856 |
10.2349 |
1.7645 |
| 1.7627 |
| H29 |
5.2344 |
6.6233 |
4.2200 |
7.7417 |
2.7972 |
9.1046 |
2.1700 |
10.2593 |
1.0920 |
5.4111 |
5.1175 |
6.9704 |
6.7450 |
4.4087 |
4.7464 |
7.8624 |
7.6633 |
2.5716 |
3.1151 |
9.1916 |
9.3581 |
3.0697 |
2.5169 |
11.2086 |
10.2349 |
10.3856 |
1.7645 |
1.7627 |
|
Maximum atom distance is 11.9707Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.025 |
|
C1 |
C3 |
C5 |
113.025 |
|
C2 |
C1 |
C3 |
113.041 |
|
C2 |
C4 |
C6 |
113.083 |
|
C3 |
C5 |
C7 |
113.083 |
|
C4 |
C6 |
C8 |
112.493 |
|
C5 |
C7 |
C9 |
112.493 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
109.317 |
|
C1 |
C2 |
H13 |
109.317 |
|
C1 |
C3 |
H14 |
109.317 |
|
C1 |
C3 |
H15 |
109.317 |
|
C2 |
C1 |
H10 |
109.321 |
|
C2 |
C1 |
H11 |
109.321 |
|
C2 |
C4 |
H16 |
109.347 |
|
C2 |
C4 |
H17 |
109.347 |
|
C3 |
C1 |
H10 |
109.321 |
|
C3 |
C1 |
H11 |
109.321 |
|
C3 |
C5 |
H18 |
109.347 |
|
C3 |
C5 |
H19 |
109.347 |
|
C4 |
C2 |
H12 |
109.332 |
|
C4 |
C2 |
H13 |
109.332 |
|
C4 |
C6 |
H20 |
109.202 |
|
C4 |
C6 |
H21 |
109.202 |
|
C5 |
C3 |
H14 |
109.332 |
|
C5 |
C3 |
H15 |
109.332 |
|
C5 |
C7 |
H22 |
109.202 |
|
C5 |
C7 |
H23 |
109.202 |
|
C6 |
C4 |
H16 |
109.291 |
|
C6 |
C4 |
H17 |
109.291 |
|
C6 |
C8 |
H24 |
111.644 |
|
C6 |
C8 |
H25 |
110.862 |
|
C6 |
C8 |
H26 |
110.862 |
|
C7 |
C5 |
H14 |
96.302 |
|
C7 |
C5 |
H15 |
96.302 |
|
C7 |
C9 |
H27 |
111.644 |
|
C7 |
C9 |
H28 |
110.862 |
|
C7 |
C9 |
H29 |
110.862 |
|
C8 |
C6 |
H20 |
109.708 |
|
C8 |
C6 |
H21 |
109.708 |
|
C9 |
C7 |
H22 |
109.708 |
|
C9 |
C7 |
H23 |
109.708 |
|
H10 |
C1 |
H11 |
106.294 |
|
H12 |
C2 |
H13 |
106.296 |
|
H14 |
C3 |
H15 |
106.296 |
|
H16 |
C4 |
H17 |
106.254 |
|
H18 |
C5 |
H19 |
106.254 |
|
H20 |
C6 |
H21 |
106.337 |
|
H22 |
C7 |
H23 |
106.337 |
|
H24 |
C8 |
H25 |
107.840 |
|
H24 |
C8 |
H26 |
107.840 |
|
H25 |
C8 |
H26 |
107.628 |
|
H27 |
C9 |
H28 |
107.840 |
|
H27 |
C9 |
H29 |
107.840 |
|
H28 |
C9 |
H29 |
107.628 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.