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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
BLYP/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 |
0.3620 |
|
0.3620 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2942 |
-0.4824 |
|
-0.4824 |
0.0000 |
1.2942 |
C3 |
0.0000 |
-1.2942 |
-0.4824 |
|
-0.4824 |
0.0000 |
-1.2942 |
C4 |
0.0000 |
2.5879 |
0.3625 |
|
0.3625 |
0.0000 |
2.5879 |
C5 |
0.0000 |
-2.5879 |
0.3625 |
|
0.3625 |
0.0000 |
-2.5879 |
C6 |
0.0000 |
3.8831 |
-0.4802 |
|
-0.4802 |
0.0000 |
3.8831 |
C7 |
0.0000 |
-3.8831 |
-0.4802 |
|
-0.4802 |
0.0000 |
-3.8831 |
C8 |
0.0000 |
5.1695 |
0.3721 |
|
0.3721 |
0.0000 |
5.1695 |
C9 |
0.0000 |
-5.1695 |
0.3721 |
|
0.3721 |
0.0000 |
-5.1695 |
H10 |
0.8820 |
0.0000 |
1.0264 |
|
1.0264 |
0.8820 |
0.0000 |
H11 |
-0.8820 |
0.0000 |
1.0264 |
|
1.0264 |
-0.8820 |
0.0000 |
H12 |
0.8820 |
1.2944 |
-1.1467 |
|
-1.1467 |
0.8820 |
1.2944 |
H13 |
-0.8820 |
1.2944 |
-1.1467 |
|
-1.1467 |
-0.8820 |
1.2944 |
H14 |
-0.8820 |
-1.2944 |
-1.1467 |
|
-1.1467 |
-0.8820 |
-1.2944 |
H15 |
0.8820 |
-1.2944 |
-1.1467 |
|
-1.1467 |
0.8820 |
-1.2944 |
H16 |
0.8820 |
2.5886 |
1.0270 |
|
1.0270 |
0.8820 |
2.5886 |
H17 |
-0.8820 |
2.5886 |
1.0270 |
|
1.0270 |
-0.8820 |
2.5886 |
H18 |
-0.8820 |
-2.5886 |
1.0270 |
|
1.0270 |
-0.8820 |
-2.5886 |
H19 |
0.8820 |
-2.5886 |
1.0270 |
|
1.0270 |
0.8820 |
-2.5886 |
H20 |
-0.8814 |
3.8834 |
-1.1439 |
|
-1.1439 |
-0.8814 |
3.8834 |
H21 |
0.8814 |
3.8834 |
-1.1439 |
|
-1.1439 |
0.8814 |
3.8834 |
H22 |
0.8814 |
-3.8834 |
-1.1439 |
|
-1.1439 |
0.8814 |
-3.8834 |
H23 |
-0.8814 |
-3.8834 |
-1.1439 |
|
-1.1439 |
-0.8814 |
-3.8834 |
H24 |
0.0000 |
6.0702 |
-0.2596 |
|
-0.2596 |
0.0000 |
6.0702 |
H25 |
-0.8880 |
5.2171 |
1.0212 |
|
1.0212 |
-0.8880 |
5.2171 |
H26 |
0.8880 |
5.2171 |
1.0212 |
|
1.0212 |
0.8880 |
5.2171 |
H27 |
0.0000 |
-6.0702 |
-0.2596 |
|
-0.2596 |
0.0000 |
-6.0702 |
H28 |
0.8880 |
-5.2171 |
1.0212 |
|
1.0212 |
0.8880 |
-5.2171 |
H29 |
-0.8880 |
-5.2171 |
1.0212 |
|
1.0212 |
-0.8880 |
-5.2171 |
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 |
|
1.5453 |
1.5453 |
2.5879 |
2.5879 |
3.9734 |
3.9734 |
5.1696 |
5.1696 |
1.1042 |
1.1042 |
2.1748 |
2.1748 |
2.1748 |
2.1748 |
2.8144 |
2.8144 |
2.8144 |
2.8144 |
4.2574 |
4.2574 |
4.2574 |
4.2574 |
6.1019 |
5.3331 |
5.3331 |
6.1019 |
5.3331 |
5.3331 |
C2 |
1.5453 |
| 2.5885 |
1.5451 |
3.9730 |
2.5889 |
5.1773 |
3.9684 |
6.5200 |
2.1747 |
2.1747 |
1.1042 |
1.1042 |
2.8143 |
2.8143 |
2.1752 |
2.1752 |
4.2582 |
4.2582 |
2.8139 |
2.8139 |
5.2936 |
5.2936 |
4.7811 |
4.2940 |
4.2940 |
7.3678 |
6.7415 |
6.7415 |
C3 |
1.5453 |
2.5885 |
| 3.9730 |
1.5451 |
5.1773 |
2.5889 |
6.5200 |
3.9684 |
2.1747 |
2.1747 |
2.8143 |
2.8143 |
1.1042 |
1.1042 |
4.2582 |
4.2582 |
2.1752 |
2.1752 |
5.2936 |
5.2936 |
2.8139 |
2.8139 |
7.3678 |
6.7415 |
6.7415 |
4.7811 |
4.2940 |
4.2940 |
C4 |
2.5879 |
1.5451 |
3.9730 |
| 5.1759 |
1.5452 |
6.5257 |
2.5816 |
7.7575 |
2.8136 |
2.8136 |
2.1746 |
2.1746 |
4.2577 |
4.2577 |
1.1044 |
1.1044 |
5.2930 |
5.2930 |
2.1736 |
2.1736 |
6.7025 |
6.7025 |
3.5374 |
2.8522 |
2.8522 |
8.6804 |
7.8830 |
7.8830 |
C5 |
2.5879 |
3.9730 |
1.5451 |
5.1759 |
| 6.5257 |
1.5452 |
7.7575 |
2.5816 |
2.8136 |
2.8136 |
4.2577 |
4.2577 |
2.1746 |
2.1746 |
5.2930 |
5.2930 |
1.1044 |
1.1044 |
6.7025 |
6.7025 |
2.1736 |
2.1736 |
8.6804 |
7.8830 |
7.8830 |
3.5374 |
2.8522 |
2.8522 |
C6 |
3.9734 |
2.5889 |
5.1773 |
1.5452 |
6.5257 |
| 7.7662 |
1.5432 |
9.0927 |
4.2575 |
4.2575 |
2.8148 |
2.8148 |
5.2942 |
5.2942 |
2.1738 |
2.1738 |
6.7032 |
6.7032 |
1.1034 |
1.1034 |
7.8444 |
7.8444 |
2.1982 |
2.1961 |
2.1961 |
9.9557 |
9.2659 |
9.2659 |
C7 |
3.9734 |
5.1773 |
2.5889 |
6.5257 |
1.5452 |
7.7662 |
| 9.0927 |
1.5432 |
4.2575 |
4.2575 |
5.2942 |
5.2942 |
2.8148 |
2.8148 |
6.7032 |
6.7032 |
2.1738 |
2.1738 |
7.8444 |
7.8444 |
1.1034 |
1.1034 |
9.9557 |
9.2659 |
9.2659 |
2.1982 |
2.1961 |
2.1961 |
C8 |
5.1696 |
3.9684 |
6.5200 |
2.5816 |
7.7575 |
1.5432 |
9.0927 |
| 10.3391 |
5.2849 |
5.2849 |
4.2545 |
4.2545 |
6.6983 |
6.6983 |
2.8051 |
2.8051 |
7.8355 |
7.8355 |
2.1747 |
2.1747 |
9.2212 |
9.2212 |
1.1001 |
1.1010 |
1.1010 |
11.2575 |
10.4448 |
10.4448 |
C9 |
5.1696 |
6.5200 |
3.9684 |
7.7575 |
2.5816 |
9.0927 |
1.5432 |
10.3391 |
| 5.2849 |
5.2849 |
6.6983 |
6.6983 |
4.2545 |
4.2545 |
7.8355 |
7.8355 |
2.8051 |
2.8051 |
9.2212 |
9.2212 |
2.1747 |
2.1747 |
11.2575 |
10.4448 |
10.4448 |
1.1001 |
1.1010 |
1.1010 |
H10 |
1.1042 |
2.1747 |
2.1747 |
2.8136 |
2.8136 |
4.2575 |
4.2575 |
5.2849 |
5.2849 |
| 1.7640 |
2.5294 |
3.0837 |
3.0837 |
2.5294 |
2.5886 |
3.1325 |
3.1325 |
2.5886 |
4.7854 |
4.4487 |
4.4487 |
4.7854 |
6.2673 |
5.5092 |
5.2172 |
6.2673 |
5.2172 |
5.5092 |
H11 |
1.1042 |
2.1747 |
2.1747 |
2.8136 |
2.8136 |
4.2575 |
4.2575 |
5.2849 |
5.2849 |
1.7640 |
| 3.0837 |
2.5294 |
2.5294 |
3.0837 |
3.1325 |
2.5886 |
2.5886 |
3.1325 |
4.4487 |
4.7854 |
4.7854 |
4.4487 |
6.2673 |
5.2172 |
5.5092 |
6.2673 |
5.5092 |
5.2172 |
H12 |
2.1748 |
1.1042 |
2.8143 |
2.1746 |
4.2577 |
2.8148 |
5.2942 |
4.2545 |
6.6983 |
2.5294 |
3.0837 |
| 1.7641 |
3.1328 |
2.5889 |
2.5298 |
3.0841 |
4.7869 |
4.4500 |
3.1325 |
2.5889 |
5.1778 |
5.4699 |
4.9369 |
4.8188 |
4.4819 |
7.4701 |
6.8630 |
7.0876 |
H13 |
2.1748 |
1.1042 |
2.8143 |
2.1746 |
4.2577 |
2.8148 |
5.2942 |
4.2545 |
6.6983 |
3.0837 |
2.5294 |
1.7641 |
| 2.5889 |
3.1328 |
3.0841 |
2.5298 |
4.4500 |
4.7869 |
2.5889 |
3.1325 |
5.4699 |
5.1778 |
4.9369 |
4.4819 |
4.8188 |
7.4701 |
7.0876 |
6.8630 |
H14 |
2.1748 |
2.8143 |
1.1042 |
4.2577 |
2.1746 |
5.2942 |
2.8148 |
6.6983 |
4.2545 |
3.0837 |
2.5294 |
3.1328 |
2.5889 |
| 1.7641 |
4.7869 |
4.4500 |
2.5298 |
3.0841 |
5.1778 |
5.4699 |
3.1325 |
2.5889 |
7.4701 |
6.8630 |
7.0876 |
4.9369 |
4.8188 |
4.4819 |
H15 |
2.1748 |
2.8143 |
1.1042 |
4.2577 |
2.1746 |
5.2942 |
2.8148 |
6.6983 |
4.2545 |
2.5294 |
3.0837 |
2.5889 |
3.1328 |
1.7641 |
| 4.4500 |
4.7869 |
3.0841 |
2.5298 |
5.4699 |
5.1778 |
2.5889 |
3.1325 |
7.4701 |
7.0876 |
6.8630 |
4.9369 |
4.4819 |
4.8188 |
H16 |
2.8144 |
2.1752 |
4.2582 |
1.1044 |
5.2930 |
2.1738 |
6.7032 |
2.8051 |
7.8355 |
2.5886 |
3.1325 |
2.5298 |
3.0841 |
4.7869 |
4.4500 |
| 1.7641 |
5.4695 |
5.1772 |
3.0821 |
2.5278 |
6.8264 |
7.0505 |
3.8151 |
3.1690 |
2.6286 |
8.7982 |
7.8057 |
8.0039 |
H17 |
2.8144 |
2.1752 |
4.2582 |
1.1044 |
5.2930 |
2.1738 |
6.7032 |
2.8051 |
7.8355 |
3.1325 |
2.5886 |
3.0841 |
2.5298 |
4.4500 |
4.7869 |
1.7641 |
| 5.1772 |
5.4695 |
2.5278 |
3.0821 |
7.0505 |
6.8264 |
3.8151 |
2.6286 |
3.1690 |
8.7982 |
8.0039 |
7.8057 |
H18 |
2.8144 |
4.2582 |
2.1752 |
5.2930 |
1.1044 |
6.7032 |
2.1738 |
7.8355 |
2.8051 |
3.1325 |
2.5886 |
4.7869 |
4.4500 |
2.5298 |
3.0841 |
5.4695 |
5.1772 |
| 1.7641 |
6.8264 |
7.0505 |
3.0821 |
2.5278 |
8.7982 |
7.8057 |
8.0039 |
3.8151 |
3.1690 |
2.6286 |
H19 |
2.8144 |
4.2582 |
2.1752 |
5.2930 |
1.1044 |
6.7032 |
2.1738 |
7.8355 |
2.8051 |
2.5886 |
3.1325 |
4.4500 |
4.7869 |
3.0841 |
2.5298 |
5.1772 |
5.4695 |
1.7641 |
| 7.0505 |
6.8264 |
2.5278 |
3.0821 |
8.7982 |
8.0039 |
7.8057 |
3.8151 |
2.6286 |
3.1690 |
H20 |
4.2574 |
2.8139 |
5.2936 |
2.1736 |
6.7025 |
1.1034 |
7.8444 |
2.1747 |
9.2212 |
4.7854 |
4.4487 |
3.1325 |
2.5889 |
5.1778 |
5.4699 |
3.0821 |
2.5278 |
6.8264 |
7.0505 |
| 1.7628 |
7.9643 |
7.7667 |
2.5182 |
2.5430 |
3.0980 |
10.0316 |
9.5204 |
9.3545 |
H21 |
4.2574 |
2.8139 |
5.2936 |
2.1736 |
6.7025 |
1.1034 |
7.8444 |
2.1747 |
9.2212 |
4.4487 |
4.7854 |
2.5889 |
3.1325 |
5.4699 |
5.1778 |
2.5278 |
3.0821 |
7.0505 |
6.8264 |
1.7628 |
| 7.7667 |
7.9643 |
2.5182 |
3.0980 |
2.5430 |
10.0316 |
9.3545 |
9.5204 |
H22 |
4.2574 |
5.2936 |
2.8139 |
6.7025 |
2.1736 |
7.8444 |
1.1034 |
9.2212 |
2.1747 |
4.4487 |
4.7854 |
5.1778 |
5.4699 |
3.1325 |
2.5889 |
6.8264 |
7.0505 |
3.0821 |
2.5278 |
7.9643 |
7.7667 |
| 1.7628 |
10.0316 |
9.5204 |
9.3545 |
2.5182 |
2.5430 |
3.0980 |
H23 |
4.2574 |
5.2936 |
2.8139 |
6.7025 |
2.1736 |
7.8444 |
1.1034 |
9.2212 |
2.1747 |
4.7854 |
4.4487 |
5.4699 |
5.1778 |
2.5889 |
3.1325 |
7.0505 |
6.8264 |
2.5278 |
3.0821 |
7.7667 |
7.9643 |
1.7628 |
| 10.0316 |
9.3545 |
9.5204 |
2.5182 |
3.0980 |
2.5430 |
H24 |
6.1019 |
4.7811 |
7.3678 |
3.5374 |
8.6804 |
2.1982 |
9.9557 |
1.1001 |
11.2575 |
6.2673 |
6.2673 |
4.9369 |
4.9369 |
7.4701 |
7.4701 |
3.8151 |
3.8151 |
8.7982 |
8.7982 |
2.5182 |
2.5182 |
10.0316 |
10.0316 |
| 1.7767 |
1.7767 |
12.1404 |
11.3944 |
11.3944 |
H25 |
5.3331 |
4.2940 |
6.7415 |
2.8522 |
7.8830 |
2.1961 |
9.2659 |
1.1010 |
10.4448 |
5.5092 |
5.2172 |
4.8188 |
4.4819 |
6.8630 |
7.0876 |
3.1690 |
2.6286 |
7.8057 |
8.0039 |
2.5430 |
3.0980 |
9.5204 |
9.3545 |
1.7767 |
| 1.7761 |
11.3944 |
10.5844 |
10.4343 |
H26 |
5.3331 |
4.2940 |
6.7415 |
2.8522 |
7.8830 |
2.1961 |
9.2659 |
1.1010 |
10.4448 |
5.2172 |
5.5092 |
4.4819 |
4.8188 |
7.0876 |
6.8630 |
2.6286 |
3.1690 |
8.0039 |
7.8057 |
3.0980 |
2.5430 |
9.3545 |
9.5204 |
1.7767 |
1.7761 |
| 11.3944 |
10.4343 |
10.5844 |
H27 |
6.1019 |
7.3678 |
4.7811 |
8.6804 |
3.5374 |
9.9557 |
2.1982 |
11.2575 |
1.1001 |
6.2673 |
6.2673 |
7.4701 |
7.4701 |
4.9369 |
4.9369 |
8.7982 |
8.7982 |
3.8151 |
3.8151 |
10.0316 |
10.0316 |
2.5182 |
2.5182 |
12.1404 |
11.3944 |
11.3944 |
| 1.7767 |
1.7767 |
H28 |
5.3331 |
6.7415 |
4.2940 |
7.8830 |
2.8522 |
9.2659 |
2.1961 |
10.4448 |
1.1010 |
5.2172 |
5.5092 |
6.8630 |
7.0876 |
4.8188 |
4.4819 |
7.8057 |
8.0039 |
3.1690 |
2.6286 |
9.5204 |
9.3545 |
2.5430 |
3.0980 |
11.3944 |
10.5844 |
10.4343 |
1.7767 |
| 1.7761 |
H29 |
5.3331 |
6.7415 |
4.2940 |
7.8830 |
2.8522 |
9.2659 |
2.1961 |
10.4448 |
1.1010 |
5.5092 |
5.2172 |
7.0876 |
6.8630 |
4.4819 |
4.8188 |
8.0039 |
7.8057 |
2.6286 |
3.1690 |
9.3545 |
9.5204 |
3.0980 |
2.5430 |
11.3944 |
10.4343 |
10.5844 |
1.7767 |
1.7761 |
|
Maximum atom distance is 12.1404Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
113.731 |
|
C1 |
C3 |
C5 |
113.731 |
C2 |
C1 |
C3 |
113.755 |
|
C2 |
C4 |
C6 |
113.802 |
C3 |
C5 |
C7 |
113.802 |
|
C4 |
C6 |
C8 |
113.423 |
C5 |
C7 |
C9 |
113.423 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H12 |
109.201 |
|
C1 |
C2 |
H13 |
109.201 |
C1 |
C3 |
H14 |
109.201 |
|
C1 |
C3 |
H15 |
109.201 |
C2 |
C1 |
H10 |
109.193 |
|
C2 |
C1 |
H11 |
109.193 |
C2 |
C4 |
H16 |
109.239 |
|
C2 |
C4 |
H17 |
109.239 |
C3 |
C1 |
H10 |
109.193 |
|
C3 |
C1 |
H11 |
109.193 |
C3 |
C5 |
H18 |
109.239 |
|
C3 |
C5 |
H19 |
109.239 |
C4 |
C2 |
H12 |
109.195 |
|
C4 |
C2 |
H13 |
109.195 |
C4 |
C6 |
H20 |
109.165 |
|
C4 |
C6 |
H21 |
109.165 |
C5 |
C3 |
H14 |
109.195 |
|
C5 |
C3 |
H15 |
109.195 |
C5 |
C7 |
H22 |
109.165 |
|
C5 |
C7 |
H23 |
109.165 |
C6 |
C4 |
H16 |
109.130 |
|
C6 |
C4 |
H17 |
109.130 |
C6 |
C8 |
H24 |
111.429 |
|
C6 |
C8 |
H25 |
111.203 |
C6 |
C8 |
H26 |
111.203 |
|
C7 |
C5 |
H14 |
96.897 |
C7 |
C5 |
H15 |
96.897 |
|
C7 |
C9 |
H27 |
111.429 |
C7 |
C9 |
H28 |
111.203 |
|
C7 |
C9 |
H29 |
111.203 |
C8 |
C6 |
H20 |
109.391 |
|
C8 |
C6 |
H21 |
109.391 |
C9 |
C7 |
H22 |
109.391 |
|
C9 |
C7 |
H23 |
109.391 |
H10 |
C1 |
H11 |
106.024 |
|
H12 |
C2 |
H13 |
106.031 |
H14 |
C3 |
H15 |
106.031 |
|
H16 |
C4 |
H17 |
106.007 |
H18 |
C5 |
H19 |
106.007 |
|
H20 |
C6 |
H21 |
106.040 |
H22 |
C7 |
H23 |
106.040 |
|
H24 |
C8 |
H25 |
107.647 |
H24 |
C8 |
H26 |
107.647 |
|
H25 |
C8 |
H26 |
107.522 |
H27 |
C9 |
H28 |
107.647 |
|
H27 |
C9 |
H29 |
107.647 |
H28 |
C9 |
H29 |
107.522 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.