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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/cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.3615 |
|
0.3615 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2938 |
-0.4816 |
|
-0.4816 |
0.0000 |
1.2938 |
C3 |
0.0000 |
-1.2938 |
-0.4816 |
|
-0.4816 |
0.0000 |
-1.2938 |
C4 |
0.0000 |
2.5872 |
0.3617 |
|
0.3617 |
0.0000 |
2.5872 |
C5 |
0.0000 |
-2.5872 |
0.3617 |
|
0.3617 |
0.0000 |
-2.5872 |
C6 |
0.0000 |
3.8816 |
-0.4804 |
|
-0.4804 |
0.0000 |
3.8816 |
C7 |
0.0000 |
-3.8816 |
-0.4804 |
|
-0.4804 |
0.0000 |
-3.8816 |
C8 |
0.0000 |
5.1666 |
0.3719 |
|
0.3719 |
0.0000 |
5.1666 |
C9 |
0.0000 |
-5.1666 |
0.3719 |
|
0.3719 |
0.0000 |
-5.1666 |
H10 |
0.8883 |
0.0000 |
1.0334 |
|
1.0334 |
0.8883 |
0.0000 |
H11 |
-0.8883 |
0.0000 |
1.0334 |
|
1.0334 |
-0.8883 |
0.0000 |
H12 |
0.8883 |
1.2939 |
-1.1535 |
|
-1.1535 |
0.8883 |
1.2939 |
H13 |
-0.8883 |
1.2939 |
-1.1535 |
|
-1.1535 |
-0.8883 |
1.2939 |
H14 |
-0.8883 |
-1.2939 |
-1.1535 |
|
-1.1535 |
-0.8883 |
-1.2939 |
H15 |
0.8883 |
-1.2939 |
-1.1535 |
|
-1.1535 |
0.8883 |
-1.2939 |
H16 |
0.8884 |
2.5878 |
1.0338 |
|
1.0338 |
0.8884 |
2.5878 |
H17 |
-0.8884 |
2.5878 |
1.0338 |
|
1.0338 |
-0.8884 |
2.5878 |
H18 |
-0.8884 |
-2.5878 |
1.0338 |
|
1.0338 |
-0.8884 |
-2.5878 |
H19 |
0.8884 |
-2.5878 |
1.0338 |
|
1.0338 |
0.8884 |
-2.5878 |
H20 |
-0.8881 |
3.8814 |
-1.1515 |
|
-1.1515 |
-0.8881 |
3.8814 |
H21 |
0.8881 |
3.8814 |
-1.1515 |
|
-1.1515 |
0.8881 |
3.8814 |
H22 |
0.8881 |
-3.8814 |
-1.1515 |
|
-1.1515 |
0.8881 |
-3.8814 |
H23 |
-0.8881 |
-3.8814 |
-1.1515 |
|
-1.1515 |
-0.8881 |
-3.8814 |
H24 |
0.0000 |
6.0769 |
-0.2621 |
|
-0.2621 |
0.0000 |
6.0769 |
H25 |
-0.8947 |
5.2151 |
1.0284 |
|
1.0284 |
-0.8947 |
5.2151 |
H26 |
0.8947 |
5.2151 |
1.0284 |
|
1.0284 |
0.8947 |
5.2151 |
H27 |
0.0000 |
-6.0769 |
-0.2621 |
|
-0.2621 |
0.0000 |
-6.0769 |
H28 |
0.8947 |
-5.2151 |
1.0284 |
|
1.0284 |
0.8947 |
-5.2151 |
H29 |
-0.8947 |
-5.2151 |
1.0284 |
|
1.0284 |
-0.8947 |
-5.2151 |
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 |
|
1.5443 |
1.5443 |
2.5872 |
2.5872 |
3.9719 |
3.9719 |
5.1666 |
5.1666 |
1.1138 |
1.1138 |
2.1814 |
2.1814 |
2.1814 |
2.1814 |
2.8175 |
2.8175 |
2.8175 |
2.8175 |
4.2594 |
4.2594 |
4.2594 |
4.2594 |
6.1088 |
5.3331 |
5.3331 |
6.1088 |
5.3331 |
5.3331 |
C2 |
1.5443 |
| 2.5876 |
1.5440 |
3.9716 |
2.5878 |
5.1755 |
3.9657 |
6.5166 |
2.1814 |
2.1814 |
1.1138 |
1.1138 |
2.8172 |
2.8172 |
2.1818 |
2.1818 |
4.2606 |
4.2606 |
2.8165 |
2.8165 |
5.2934 |
5.2934 |
4.7881 |
4.2961 |
4.2961 |
7.3740 |
6.7414 |
6.7414 |
C3 |
1.5443 |
2.5876 |
| 3.9716 |
1.5440 |
5.1755 |
2.5878 |
6.5166 |
3.9657 |
2.1814 |
2.1814 |
2.8172 |
2.8172 |
1.1138 |
1.1138 |
4.2606 |
4.2606 |
2.1818 |
2.1818 |
5.2934 |
5.2934 |
2.8165 |
2.8165 |
7.3740 |
6.7414 |
6.7414 |
4.7881 |
4.2961 |
4.2961 |
C4 |
2.5872 |
1.5440 |
3.9716 |
| 5.1745 |
1.5442 |
6.5234 |
2.5794 |
7.7539 |
2.8167 |
2.8167 |
2.1812 |
2.1812 |
4.2600 |
4.2600 |
1.1140 |
1.1140 |
5.2936 |
5.2936 |
2.1802 |
2.1802 |
6.7023 |
6.7023 |
3.5450 |
2.8549 |
2.8549 |
8.6866 |
7.8817 |
7.8817 |
C5 |
2.5872 |
3.9716 |
1.5440 |
5.1745 |
| 6.5234 |
1.5442 |
7.7539 |
2.5794 |
2.8167 |
2.8167 |
4.2600 |
4.2600 |
2.1812 |
2.1812 |
5.2936 |
5.2936 |
1.1140 |
1.1140 |
6.7023 |
6.7023 |
2.1802 |
2.1802 |
8.6866 |
7.8817 |
7.8817 |
3.5450 |
2.8549 |
2.8549 |
C6 |
3.9719 |
2.5878 |
5.1755 |
1.5442 |
6.5234 |
| 7.7633 |
1.5419 |
9.0883 |
4.2600 |
4.2600 |
2.8176 |
2.8176 |
5.2941 |
5.2941 |
2.1808 |
2.1808 |
6.7034 |
6.7034 |
1.1131 |
1.1131 |
7.8424 |
7.8424 |
2.2061 |
2.2034 |
2.2034 |
9.9609 |
9.2643 |
9.2643 |
C7 |
3.9719 |
5.1755 |
2.5878 |
6.5234 |
1.5442 |
7.7633 |
| 9.0883 |
1.5419 |
4.2600 |
4.2600 |
5.2941 |
5.2941 |
2.8176 |
2.8176 |
6.7034 |
6.7034 |
2.1808 |
2.1808 |
7.8424 |
7.8424 |
1.1131 |
1.1131 |
9.9609 |
9.2643 |
9.2643 |
2.2061 |
2.2034 |
2.2034 |
C8 |
5.1666 |
3.9657 |
6.5166 |
2.5794 |
7.7539 |
1.5419 |
9.0883 |
| 10.3332 |
5.2840 |
5.2840 |
4.2561 |
4.2561 |
6.6973 |
6.6973 |
2.8067 |
2.8067 |
7.8332 |
7.8332 |
2.1820 |
2.1820 |
9.2182 |
9.2182 |
1.1093 |
1.1107 |
1.1107 |
11.2614 |
10.4408 |
10.4408 |
C9 |
5.1666 |
6.5166 |
3.9657 |
7.7539 |
2.5794 |
9.0883 |
1.5419 |
10.3332 |
| 5.2840 |
5.2840 |
6.6973 |
6.6973 |
4.2561 |
4.2561 |
7.8332 |
7.8332 |
2.8067 |
2.8067 |
9.2182 |
9.2182 |
2.1820 |
2.1820 |
11.2614 |
10.4408 |
10.4408 |
1.1093 |
1.1107 |
1.1107 |
H10 |
1.1138 |
2.1814 |
2.1814 |
2.8167 |
2.8167 |
4.2600 |
4.2600 |
5.2840 |
5.2840 |
| 1.7766 |
2.5410 |
3.1005 |
3.1005 |
2.5410 |
2.5878 |
3.1390 |
3.1390 |
2.5878 |
4.7952 |
4.4541 |
4.4541 |
4.7952 |
6.2766 |
5.5114 |
5.2151 |
6.2766 |
5.2151 |
5.5114 |
H11 |
1.1138 |
2.1814 |
2.1814 |
2.8167 |
2.8167 |
4.2600 |
4.2600 |
5.2840 |
5.2840 |
1.7766 |
| 3.1005 |
2.5410 |
2.5410 |
3.1005 |
3.1390 |
2.5878 |
2.5878 |
3.1390 |
4.4541 |
4.7952 |
4.7952 |
4.4541 |
6.2766 |
5.2151 |
5.5114 |
6.2766 |
5.5114 |
5.2151 |
H12 |
2.1814 |
1.1138 |
2.8172 |
2.1812 |
4.2600 |
2.8176 |
5.2941 |
4.2561 |
6.6973 |
2.5410 |
3.1005 |
| 1.7766 |
3.1389 |
2.5877 |
2.5414 |
3.1009 |
4.7967 |
4.4555 |
3.1386 |
2.5875 |
5.1752 |
5.4716 |
4.9458 |
4.8286 |
4.4874 |
7.4774 |
6.8649 |
7.0927 |
H13 |
2.1814 |
1.1138 |
2.8172 |
2.1812 |
4.2600 |
2.8176 |
5.2941 |
4.2561 |
6.6973 |
3.1005 |
2.5410 |
1.7766 |
| 2.5877 |
3.1389 |
3.1009 |
2.5414 |
4.4555 |
4.7967 |
2.5875 |
3.1386 |
5.4716 |
5.1752 |
4.9458 |
4.4874 |
4.8286 |
7.4774 |
7.0927 |
6.8649 |
H14 |
2.1814 |
2.8172 |
1.1138 |
4.2600 |
2.1812 |
5.2941 |
2.8176 |
6.6973 |
4.2561 |
3.1005 |
2.5410 |
3.1389 |
2.5877 |
| 1.7766 |
4.7967 |
4.4555 |
2.5414 |
3.1009 |
5.1752 |
5.4716 |
3.1386 |
2.5875 |
7.4774 |
6.8649 |
7.0927 |
4.9458 |
4.8286 |
4.4874 |
H15 |
2.1814 |
2.8172 |
1.1138 |
4.2600 |
2.1812 |
5.2941 |
2.8176 |
6.6973 |
4.2561 |
2.5410 |
3.1005 |
2.5877 |
3.1389 |
1.7766 |
| 4.4555 |
4.7967 |
3.1009 |
2.5414 |
5.4716 |
5.1752 |
2.5875 |
3.1386 |
7.4774 |
7.0927 |
6.8649 |
4.9458 |
4.4874 |
4.8286 |
H16 |
2.8175 |
2.1818 |
4.2606 |
1.1140 |
5.2936 |
2.1808 |
6.7034 |
2.8067 |
7.8332 |
2.5878 |
3.1390 |
2.5414 |
3.1009 |
4.7967 |
4.4555 |
| 1.7768 |
5.4721 |
5.1756 |
3.0992 |
2.5394 |
6.8283 |
7.0556 |
3.8265 |
3.1752 |
2.6273 |
8.8060 |
7.8029 |
8.0040 |
H17 |
2.8175 |
2.1818 |
4.2606 |
1.1140 |
5.2936 |
2.1808 |
6.7034 |
2.8067 |
7.8332 |
3.1390 |
2.5878 |
3.1009 |
2.5414 |
4.4555 |
4.7967 |
1.7768 |
| 5.1756 |
5.4721 |
2.5394 |
3.0992 |
7.0556 |
6.8283 |
3.8265 |
2.6273 |
3.1752 |
8.8060 |
8.0040 |
7.8029 |
H18 |
2.8175 |
4.2606 |
2.1818 |
5.2936 |
1.1140 |
6.7034 |
2.1808 |
7.8332 |
2.8067 |
3.1390 |
2.5878 |
4.7967 |
4.4555 |
2.5414 |
3.1009 |
5.4721 |
5.1756 |
| 1.7768 |
6.8283 |
7.0556 |
3.0992 |
2.5394 |
8.8060 |
7.8029 |
8.0040 |
3.8265 |
3.1752 |
2.6273 |
H19 |
2.8175 |
4.2606 |
2.1818 |
5.2936 |
1.1140 |
6.7034 |
2.1808 |
7.8332 |
2.8067 |
2.5878 |
3.1390 |
4.4555 |
4.7967 |
3.1009 |
2.5414 |
5.1756 |
5.4721 |
1.7768 |
| 7.0556 |
6.8283 |
2.5394 |
3.0992 |
8.8060 |
8.0040 |
7.8029 |
3.8265 |
2.6273 |
3.1752 |
H20 |
4.2594 |
2.8165 |
5.2934 |
2.1802 |
6.7023 |
1.1131 |
7.8424 |
2.1820 |
9.2182 |
4.7952 |
4.4541 |
3.1386 |
2.5875 |
5.1752 |
5.4716 |
3.0992 |
2.5394 |
6.8283 |
7.0556 |
| 1.7762 |
7.9634 |
7.7627 |
2.5298 |
2.5555 |
3.1159 |
10.0373 |
9.5224 |
9.3540 |
H21 |
4.2594 |
2.8165 |
5.2934 |
2.1802 |
6.7023 |
1.1131 |
7.8424 |
2.1820 |
9.2182 |
4.4541 |
4.7952 |
2.5875 |
3.1386 |
5.4716 |
5.1752 |
2.5394 |
3.0992 |
7.0556 |
6.8283 |
1.7762 |
| 7.7627 |
7.9634 |
2.5298 |
3.1159 |
2.5555 |
10.0373 |
9.3540 |
9.5224 |
H22 |
4.2594 |
5.2934 |
2.8165 |
6.7023 |
2.1802 |
7.8424 |
1.1131 |
9.2182 |
2.1820 |
4.4541 |
4.7952 |
5.1752 |
5.4716 |
3.1386 |
2.5875 |
6.8283 |
7.0556 |
3.0992 |
2.5394 |
7.9634 |
7.7627 |
| 1.7762 |
10.0373 |
9.5224 |
9.3540 |
2.5298 |
2.5555 |
3.1159 |
H23 |
4.2594 |
5.2934 |
2.8165 |
6.7023 |
2.1802 |
7.8424 |
1.1131 |
9.2182 |
2.1820 |
4.7952 |
4.4541 |
5.4716 |
5.1752 |
2.5875 |
3.1386 |
7.0556 |
6.8283 |
2.5394 |
3.0992 |
7.7627 |
7.9634 |
1.7762 |
| 10.0373 |
9.3540 |
9.5224 |
2.5298 |
3.1159 |
2.5555 |
H24 |
6.1088 |
4.7881 |
7.3740 |
3.5450 |
8.6866 |
2.2061 |
9.9609 |
1.1093 |
11.2614 |
6.2766 |
6.2766 |
4.9458 |
4.9458 |
7.4774 |
7.4774 |
3.8265 |
3.8265 |
8.8060 |
8.8060 |
2.5298 |
2.5298 |
10.0373 |
10.0373 |
| 1.7913 |
1.7913 |
12.1538 |
11.4006 |
11.4006 |
H25 |
5.3331 |
4.2961 |
6.7414 |
2.8549 |
7.8817 |
2.2034 |
9.2643 |
1.1107 |
10.4408 |
5.5114 |
5.2151 |
4.8286 |
4.4874 |
6.8649 |
7.0927 |
3.1752 |
2.6273 |
7.8029 |
8.0040 |
2.5555 |
3.1159 |
9.5224 |
9.3540 |
1.7913 |
| 1.7893 |
11.4006 |
10.5825 |
10.4301 |
H26 |
5.3331 |
4.2961 |
6.7414 |
2.8549 |
7.8817 |
2.2034 |
9.2643 |
1.1107 |
10.4408 |
5.2151 |
5.5114 |
4.4874 |
4.8286 |
7.0927 |
6.8649 |
2.6273 |
3.1752 |
8.0040 |
7.8029 |
3.1159 |
2.5555 |
9.3540 |
9.5224 |
1.7913 |
1.7893 |
| 11.4006 |
10.4301 |
10.5825 |
H27 |
6.1088 |
7.3740 |
4.7881 |
8.6866 |
3.5450 |
9.9609 |
2.2061 |
11.2614 |
1.1093 |
6.2766 |
6.2766 |
7.4774 |
7.4774 |
4.9458 |
4.9458 |
8.8060 |
8.8060 |
3.8265 |
3.8265 |
10.0373 |
10.0373 |
2.5298 |
2.5298 |
12.1538 |
11.4006 |
11.4006 |
| 1.7913 |
1.7913 |
H28 |
5.3331 |
6.7414 |
4.2961 |
7.8817 |
2.8549 |
9.2643 |
2.2034 |
10.4408 |
1.1107 |
5.2151 |
5.5114 |
6.8649 |
7.0927 |
4.8286 |
4.4874 |
7.8029 |
8.0040 |
3.1752 |
2.6273 |
9.5224 |
9.3540 |
2.5555 |
3.1159 |
11.4006 |
10.5825 |
10.4301 |
1.7913 |
| 1.7893 |
H29 |
5.3331 |
6.7414 |
4.2961 |
7.8817 |
2.8549 |
9.2643 |
2.2034 |
10.4408 |
1.1107 |
5.5114 |
5.2151 |
7.0927 |
6.8649 |
4.4874 |
4.8286 |
8.0040 |
7.8029 |
2.6273 |
3.1752 |
9.3540 |
9.5224 |
3.1159 |
2.5555 |
11.4006 |
10.4301 |
10.5825 |
1.7913 |
1.7893 |
|
Maximum atom distance is 12.1538Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
113.806 |
|
C1 |
C3 |
C5 |
113.806 |
C2 |
C1 |
C3 |
113.821 |
|
C2 |
C4 |
C6 |
113.850 |
C3 |
C5 |
C7 |
113.850 |
|
C4 |
C6 |
C8 |
113.399 |
C5 |
C7 |
C9 |
113.399 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H12 |
109.232 |
|
C1 |
C2 |
H13 |
109.232 |
C1 |
C3 |
H14 |
109.232 |
|
C1 |
C3 |
H15 |
109.232 |
C2 |
C1 |
H10 |
109.230 |
|
C2 |
C1 |
H11 |
109.230 |
C2 |
C4 |
H16 |
109.265 |
|
C2 |
C4 |
H17 |
109.265 |
C3 |
C1 |
H10 |
109.230 |
|
C3 |
C1 |
H11 |
109.230 |
C3 |
C5 |
H18 |
109.265 |
|
C3 |
C5 |
H19 |
109.265 |
C4 |
C2 |
H12 |
109.235 |
|
C4 |
C2 |
H13 |
109.235 |
C4 |
C6 |
H20 |
109.182 |
|
C4 |
C6 |
H21 |
109.182 |
C5 |
C3 |
H14 |
109.235 |
|
C5 |
C3 |
H15 |
109.235 |
C5 |
C7 |
H22 |
109.182 |
|
C5 |
C7 |
H23 |
109.182 |
C6 |
C4 |
H16 |
109.182 |
|
C6 |
C4 |
H17 |
109.182 |
C6 |
C8 |
H24 |
111.586 |
|
C6 |
C8 |
H25 |
111.287 |
C6 |
C8 |
H26 |
111.287 |
|
C7 |
C5 |
H14 |
96.789 |
C7 |
C5 |
H15 |
96.789 |
|
C7 |
C9 |
H27 |
111.586 |
C7 |
C9 |
H28 |
111.287 |
|
C7 |
C9 |
H29 |
111.287 |
C8 |
C6 |
H20 |
109.477 |
|
C8 |
C6 |
H21 |
109.477 |
C9 |
C7 |
H22 |
109.477 |
|
C9 |
C7 |
H23 |
109.477 |
H10 |
C1 |
H11 |
105.789 |
|
H12 |
C2 |
H13 |
105.791 |
H14 |
C3 |
H15 |
105.791 |
|
H16 |
C4 |
H17 |
105.783 |
H18 |
C5 |
H19 |
105.783 |
|
H20 |
C6 |
H21 |
105.847 |
H22 |
C7 |
H23 |
105.847 |
|
H24 |
C8 |
H25 |
107.579 |
H24 |
C8 |
H26 |
107.579 |
|
H25 |
C8 |
H26 |
107.311 |
H27 |
C9 |
H28 |
107.579 |
|
H27 |
C9 |
H29 |
107.579 |
H28 |
C9 |
H29 |
107.311 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.