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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
B2PLYP=FULLultrafine/6-31G*
Point group is C2v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
0.3609 |
C2 |
0.0000 |
1.2792 |
-0.4792 |
C3 |
0.0000 |
-1.2792 |
-0.4792 |
C4 |
0.0000 |
2.5584 |
0.3607 |
C5 |
0.0000 |
-2.5584 |
0.3607 |
C6 |
0.0000 |
3.8379 |
-0.4786 |
C7 |
0.0000 |
-3.8379 |
-0.4786 |
C8 |
0.0000 |
5.1100 |
0.3696 |
C9 |
0.0000 |
-5.1100 |
0.3696 |
H10 |
0.8777 |
0.0000 |
1.0207 |
H11 |
-0.8777 |
0.0000 |
1.0207 |
H12 |
0.8777 |
1.2792 |
-1.1390 |
H13 |
-0.8777 |
1.2792 |
-1.1390 |
H14 |
-0.8777 |
-1.2792 |
-1.1390 |
H15 |
0.8777 |
-1.2792 |
-1.1390 |
H16 |
0.8777 |
2.5591 |
1.0206 |
H17 |
-0.8777 |
2.5591 |
1.0206 |
H18 |
-0.8777 |
-2.5591 |
1.0206 |
H19 |
0.8777 |
-2.5591 |
1.0206 |
H20 |
-0.8771 |
3.8370 |
-1.1375 |
H21 |
0.8771 |
3.8370 |
-1.1375 |
H22 |
0.8771 |
-3.8370 |
-1.1375 |
H23 |
-0.8771 |
-3.8370 |
-1.1375 |
H24 |
0.0000 |
6.0078 |
-0.2553 |
H25 |
-0.8833 |
5.1518 |
1.0146 |
H26 |
0.8833 |
5.1518 |
1.0146 |
H27 |
0.0000 |
-6.0078 |
-0.2553 |
H28 |
0.8833 |
-5.1518 |
1.0146 |
H29 |
-0.8833 |
-5.1518 |
1.0146 |
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 |
|
1.5304 |
1.5304 |
2.5584 |
2.5584 |
3.9286 |
3.9286 |
5.1100 |
5.1100 |
1.0980 |
1.0980 |
2.1579 |
2.1579 |
2.1579 |
2.1579 |
2.7847 |
2.7847 |
2.7847 |
2.7847 |
4.2115 |
4.2115 |
4.2115 |
4.2115 |
6.0393 |
5.2677 |
5.2677 |
6.0393 |
5.2677 |
5.2677 |
C2 |
1.5304 |
| 2.5584 |
1.5303 |
3.9284 |
2.5587 |
5.1171 |
3.9237 |
6.4453 |
2.1579 |
2.1579 |
1.0980 |
1.0980 |
2.7841 |
2.7841 |
2.1583 |
2.1583 |
4.2134 |
4.2134 |
2.7829 |
2.7829 |
5.2324 |
5.2324 |
4.7339 |
4.2437 |
4.2437 |
7.2905 |
6.6611 |
6.6611 |
C3 |
1.5304 |
2.5584 |
| 3.9284 |
1.5303 |
5.1171 |
2.5587 |
6.4453 |
3.9237 |
2.1579 |
2.1579 |
2.7841 |
2.7841 |
1.0980 |
1.0980 |
4.2134 |
4.2134 |
2.1583 |
2.1583 |
5.2324 |
5.2324 |
2.7829 |
2.7829 |
7.2905 |
6.6611 |
6.6611 |
4.7339 |
4.2437 |
4.2437 |
C4 |
2.5584 |
1.5303 |
3.9284 |
| 5.1168 |
1.5302 |
6.4511 |
2.5516 |
7.6684 |
2.7841 |
2.7841 |
2.1577 |
2.1577 |
4.2127 |
4.2127 |
1.0981 |
1.0981 |
5.2340 |
5.2340 |
2.1560 |
2.1560 |
6.6268 |
6.6268 |
3.5040 |
2.8167 |
2.8167 |
8.5883 |
7.7881 |
7.7881 |
C5 |
2.5584 |
3.9284 |
1.5303 |
5.1168 |
| 6.4511 |
1.5302 |
7.6684 |
2.5516 |
2.7841 |
2.7841 |
4.2127 |
4.2127 |
2.1577 |
2.1577 |
5.2340 |
5.2340 |
1.0981 |
1.0981 |
6.6268 |
6.6268 |
2.1560 |
2.1560 |
8.5883 |
7.7881 |
7.7881 |
3.5040 |
2.8167 |
2.8167 |
C6 |
3.9286 |
2.5587 |
5.1171 |
1.5302 |
6.4511 |
| 7.6758 |
1.5289 |
8.9880 |
4.2128 |
4.2128 |
2.7845 |
2.7845 |
5.2337 |
5.2337 |
2.1571 |
2.1571 |
6.6287 |
6.6287 |
1.0970 |
1.0970 |
7.7529 |
7.7529 |
2.1814 |
2.1763 |
2.1763 |
9.8482 |
9.1556 |
9.1556 |
C7 |
3.9286 |
5.1171 |
2.5587 |
6.4511 |
1.5302 |
7.6758 |
| 8.9880 |
1.5289 |
4.2128 |
4.2128 |
5.2337 |
5.2337 |
2.7845 |
2.7845 |
6.6287 |
6.6287 |
2.1571 |
2.1571 |
7.7529 |
7.7529 |
1.0970 |
1.0970 |
9.8482 |
9.1556 |
9.1556 |
2.1814 |
2.1763 |
2.1763 |
C8 |
5.1100 |
3.9237 |
6.4453 |
2.5516 |
7.6684 |
1.5289 |
8.9880 |
| 10.2200 |
5.2255 |
5.2255 |
4.2096 |
4.2096 |
6.6233 |
6.6233 |
2.7751 |
2.7751 |
7.7466 |
7.7466 |
2.1590 |
2.1590 |
9.1153 |
9.1153 |
1.0939 |
1.0946 |
1.0946 |
11.1353 |
10.3199 |
10.3199 |
C9 |
5.1100 |
6.4453 |
3.9237 |
7.6684 |
2.5516 |
8.9880 |
1.5289 |
10.2200 |
| 5.2255 |
5.2255 |
6.6233 |
6.6233 |
4.2096 |
4.2096 |
7.7466 |
7.7466 |
2.7751 |
2.7751 |
9.1153 |
9.1153 |
2.1590 |
2.1590 |
11.1353 |
10.3199 |
10.3199 |
1.0939 |
1.0946 |
1.0946 |
H10 |
1.0980 |
2.1579 |
2.1579 |
2.7841 |
2.7841 |
4.2128 |
4.2128 |
5.2255 |
5.2255 |
| 1.7554 |
2.5101 |
3.0630 |
3.0630 |
2.5101 |
2.5591 |
3.1033 |
3.1033 |
2.5591 |
4.7391 |
4.4022 |
4.4022 |
4.7391 |
6.2042 |
5.4445 |
5.1518 |
6.2042 |
5.1518 |
5.4445 |
H11 |
1.0980 |
2.1579 |
2.1579 |
2.7841 |
2.7841 |
4.2128 |
4.2128 |
5.2255 |
5.2255 |
1.7554 |
| 3.0630 |
2.5101 |
2.5101 |
3.0630 |
3.1033 |
2.5591 |
2.5591 |
3.1033 |
4.4022 |
4.7391 |
4.7391 |
4.4022 |
6.2042 |
5.1518 |
5.4445 |
6.2042 |
5.4445 |
5.1518 |
H12 |
2.1579 |
1.0980 |
2.7841 |
2.1577 |
4.2127 |
2.7845 |
5.2337 |
4.2096 |
6.6233 |
2.5101 |
3.0630 |
| 1.7555 |
3.1028 |
2.5584 |
2.5104 |
3.0633 |
4.7411 |
4.4042 |
3.1019 |
2.5577 |
5.1162 |
5.4088 |
4.8899 |
4.7683 |
4.4311 |
7.3927 |
6.7820 |
7.0070 |
H13 |
2.1579 |
1.0980 |
2.7841 |
2.1577 |
4.2127 |
2.7845 |
5.2337 |
4.2096 |
6.6233 |
3.0630 |
2.5101 |
1.7555 |
| 2.5584 |
3.1028 |
3.0633 |
2.5104 |
4.4042 |
4.7411 |
2.5577 |
3.1019 |
5.4088 |
5.1162 |
4.8899 |
4.4311 |
4.7683 |
7.3927 |
7.0070 |
6.7820 |
H14 |
2.1579 |
2.7841 |
1.0980 |
4.2127 |
2.1577 |
5.2337 |
2.7845 |
6.6233 |
4.2096 |
3.0630 |
2.5101 |
3.1028 |
2.5584 |
| 1.7555 |
4.7411 |
4.4042 |
2.5104 |
3.0633 |
5.1162 |
5.4088 |
3.1019 |
2.5577 |
7.3927 |
6.7820 |
7.0070 |
4.8899 |
4.7683 |
4.4311 |
H15 |
2.1579 |
2.7841 |
1.0980 |
4.2127 |
2.1577 |
5.2337 |
2.7845 |
6.6233 |
4.2096 |
2.5101 |
3.0630 |
2.5584 |
3.1028 |
1.7555 |
| 4.4042 |
4.7411 |
3.0633 |
2.5104 |
5.4088 |
5.1162 |
2.5577 |
3.1019 |
7.3927 |
7.0070 |
6.7820 |
4.8899 |
4.4311 |
4.7683 |
H16 |
2.7847 |
2.1583 |
4.2134 |
1.0981 |
5.2340 |
2.1571 |
6.6287 |
2.7751 |
7.7466 |
2.5591 |
3.1033 |
2.5104 |
3.0633 |
4.7411 |
4.4042 |
| 1.7554 |
5.4109 |
5.1183 |
3.0610 |
2.5080 |
6.7504 |
6.9747 |
3.7804 |
3.1342 |
2.5927 |
8.7058 |
7.7109 |
7.9095 |
H17 |
2.7847 |
2.1583 |
4.2134 |
1.0981 |
5.2340 |
2.1571 |
6.6287 |
2.7751 |
7.7466 |
3.1033 |
2.5591 |
3.0633 |
2.5104 |
4.4042 |
4.7411 |
1.7554 |
| 5.1183 |
5.4109 |
2.5080 |
3.0610 |
6.9747 |
6.7504 |
3.7804 |
2.5927 |
3.1342 |
8.7058 |
7.9095 |
7.7109 |
H18 |
2.7847 |
4.2134 |
2.1583 |
5.2340 |
1.0981 |
6.6287 |
2.1571 |
7.7466 |
2.7751 |
3.1033 |
2.5591 |
4.7411 |
4.4042 |
2.5104 |
3.0633 |
5.4109 |
5.1183 |
| 1.7554 |
6.7504 |
6.9747 |
3.0610 |
2.5080 |
8.7058 |
7.7109 |
7.9095 |
3.7804 |
3.1342 |
2.5927 |
H19 |
2.7847 |
4.2134 |
2.1583 |
5.2340 |
1.0981 |
6.6287 |
2.1571 |
7.7466 |
2.7751 |
2.5591 |
3.1033 |
4.4042 |
4.7411 |
3.0633 |
2.5104 |
5.1183 |
5.4109 |
1.7554 |
| 6.9747 |
6.7504 |
2.5080 |
3.0610 |
8.7058 |
7.9095 |
7.7109 |
3.7804 |
2.5927 |
3.1342 |
H20 |
4.2115 |
2.7829 |
5.2324 |
2.1560 |
6.6268 |
1.0970 |
7.7529 |
2.1590 |
9.1153 |
4.7391 |
4.4022 |
3.1019 |
2.5577 |
5.1162 |
5.4088 |
3.0610 |
2.5080 |
6.7504 |
6.9747 |
| 1.7543 |
7.8719 |
7.6739 |
2.5020 |
2.5220 |
3.0757 |
9.9230 |
9.4090 |
9.2428 |
H21 |
4.2115 |
2.7829 |
5.2324 |
2.1560 |
6.6268 |
1.0970 |
7.7529 |
2.1590 |
9.1153 |
4.4022 |
4.7391 |
2.5577 |
3.1019 |
5.4088 |
5.1162 |
2.5080 |
3.0610 |
6.9747 |
6.7504 |
1.7543 |
| 7.6739 |
7.8719 |
2.5020 |
3.0757 |
2.5220 |
9.9230 |
9.2428 |
9.4090 |
H22 |
4.2115 |
5.2324 |
2.7829 |
6.6268 |
2.1560 |
7.7529 |
1.0970 |
9.1153 |
2.1590 |
4.4022 |
4.7391 |
5.1162 |
5.4088 |
3.1019 |
2.5577 |
6.7504 |
6.9747 |
3.0610 |
2.5080 |
7.8719 |
7.6739 |
| 1.7543 |
9.9230 |
9.4090 |
9.2428 |
2.5020 |
2.5220 |
3.0757 |
H23 |
4.2115 |
5.2324 |
2.7829 |
6.6268 |
2.1560 |
7.7529 |
1.0970 |
9.1153 |
2.1590 |
4.7391 |
4.4022 |
5.4088 |
5.1162 |
2.5577 |
3.1019 |
6.9747 |
6.7504 |
2.5080 |
3.0610 |
7.6739 |
7.8719 |
1.7543 |
| 9.9230 |
9.2428 |
9.4090 |
2.5020 |
3.0757 |
2.5220 |
H24 |
6.0393 |
4.7339 |
7.2905 |
3.5040 |
8.5883 |
2.1814 |
9.8482 |
1.0939 |
11.1353 |
6.2042 |
6.2042 |
4.8899 |
4.8899 |
7.3927 |
7.3927 |
3.7804 |
3.7804 |
8.7058 |
8.7058 |
2.5020 |
2.5020 |
9.9230 |
9.9230 |
| 1.7680 |
1.7680 |
12.0156 |
11.2663 |
11.2663 |
H25 |
5.2677 |
4.2437 |
6.6611 |
2.8167 |
7.7881 |
2.1763 |
9.1556 |
1.0946 |
10.3199 |
5.4445 |
5.1518 |
4.7683 |
4.4311 |
6.7820 |
7.0070 |
3.1342 |
2.5927 |
7.7109 |
7.9095 |
2.5220 |
3.0757 |
9.4090 |
9.2428 |
1.7680 |
| 1.7667 |
11.2663 |
10.4540 |
10.3036 |
H26 |
5.2677 |
4.2437 |
6.6611 |
2.8167 |
7.7881 |
2.1763 |
9.1556 |
1.0946 |
10.3199 |
5.1518 |
5.4445 |
4.4311 |
4.7683 |
7.0070 |
6.7820 |
2.5927 |
3.1342 |
7.9095 |
7.7109 |
3.0757 |
2.5220 |
9.2428 |
9.4090 |
1.7680 |
1.7667 |
| 11.2663 |
10.3036 |
10.4540 |
H27 |
6.0393 |
7.2905 |
4.7339 |
8.5883 |
3.5040 |
9.8482 |
2.1814 |
11.1353 |
1.0939 |
6.2042 |
6.2042 |
7.3927 |
7.3927 |
4.8899 |
4.8899 |
8.7058 |
8.7058 |
3.7804 |
3.7804 |
9.9230 |
9.9230 |
2.5020 |
2.5020 |
12.0156 |
11.2663 |
11.2663 |
| 1.7680 |
1.7680 |
H28 |
5.2677 |
6.6611 |
4.2437 |
7.7881 |
2.8167 |
9.1556 |
2.1763 |
10.3199 |
1.0946 |
5.1518 |
5.4445 |
6.7820 |
7.0070 |
4.7683 |
4.4311 |
7.7109 |
7.9095 |
3.1342 |
2.5927 |
9.4090 |
9.2428 |
2.5220 |
3.0757 |
11.2663 |
10.4540 |
10.3036 |
1.7680 |
| 1.7667 |
H29 |
5.2677 |
6.6611 |
4.2437 |
7.7881 |
2.8167 |
9.1556 |
2.1763 |
10.3199 |
1.0946 |
5.4445 |
5.1518 |
7.0070 |
6.7820 |
4.4311 |
4.7683 |
7.9095 |
7.7109 |
2.5927 |
3.1342 |
9.2428 |
9.4090 |
3.0757 |
2.5220 |
11.2663 |
10.3036 |
10.4540 |
1.7680 |
1.7667 |
|
Maximum atom distance is 12.0156Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
113.416 |
|
C1 |
C3 |
C5 |
113.416 |
C2 |
C1 |
C3 |
113.409 |
|
C2 |
C4 |
C6 |
113.449 |
C3 |
C5 |
C7 |
113.449 |
|
C4 |
C6 |
C8 |
113.044 |
C5 |
C7 |
C9 |
113.044 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H12 |
109.259 |
|
C1 |
C2 |
H13 |
109.259 |
C1 |
C3 |
H14 |
109.259 |
|
C1 |
C3 |
H15 |
109.259 |
C2 |
C1 |
H10 |
109.259 |
|
C2 |
C1 |
H11 |
109.259 |
C2 |
C4 |
H16 |
109.295 |
|
C2 |
C4 |
H17 |
109.295 |
C3 |
C1 |
H10 |
109.259 |
|
C3 |
C1 |
H11 |
109.259 |
C3 |
C5 |
H18 |
109.295 |
|
C3 |
C5 |
H19 |
109.295 |
C4 |
C2 |
H12 |
109.255 |
|
C4 |
C2 |
H13 |
109.255 |
C4 |
C6 |
H20 |
109.189 |
|
C4 |
C6 |
H21 |
109.189 |
C5 |
C3 |
H14 |
109.255 |
|
C5 |
C3 |
H15 |
109.255 |
C5 |
C7 |
H22 |
109.189 |
|
C5 |
C7 |
H23 |
109.189 |
C6 |
C4 |
H16 |
109.211 |
|
C6 |
C4 |
H17 |
109.211 |
C6 |
C8 |
H24 |
111.470 |
|
C6 |
C8 |
H25 |
111.021 |
C6 |
C8 |
H26 |
111.021 |
|
C7 |
C5 |
H14 |
96.576 |
C7 |
C5 |
H15 |
96.576 |
|
C7 |
C9 |
H27 |
111.470 |
C7 |
C9 |
H28 |
111.021 |
|
C7 |
C9 |
H29 |
111.021 |
C8 |
C6 |
H20 |
109.505 |
|
C8 |
C6 |
H21 |
109.505 |
C9 |
C7 |
H22 |
109.505 |
|
C9 |
C7 |
H23 |
109.505 |
H10 |
C1 |
H11 |
106.137 |
|
H12 |
C2 |
H13 |
106.138 |
H14 |
C3 |
H15 |
106.138 |
|
H16 |
C4 |
H17 |
106.119 |
H18 |
C5 |
H19 |
106.119 |
|
H20 |
C6 |
H21 |
106.175 |
H22 |
C7 |
H23 |
106.175 |
|
H24 |
C8 |
H25 |
107.775 |
H24 |
C8 |
H26 |
107.775 |
|
H25 |
C8 |
H26 |
107.606 |
H27 |
C9 |
H28 |
107.775 |
|
H27 |
C9 |
H29 |
107.775 |
H28 |
C9 |
H29 |
107.606 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.