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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
CCD/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 |
0.3606 |
|
0.3606 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2797 |
-0.4827 |
|
-0.4827 |
0.0000 |
1.2797 |
C3 |
0.0000 |
-1.2797 |
-0.4827 |
|
-0.4827 |
0.0000 |
-1.2797 |
C4 |
0.0000 |
2.5590 |
0.3609 |
|
0.3609 |
0.0000 |
2.5590 |
C5 |
0.0000 |
-2.5590 |
0.3609 |
|
0.3609 |
0.0000 |
-2.5590 |
C6 |
0.0000 |
3.8401 |
-0.4803 |
|
-0.4803 |
0.0000 |
3.8401 |
C7 |
0.0000 |
-3.8401 |
-0.4803 |
|
-0.4803 |
0.0000 |
-3.8401 |
C8 |
0.0000 |
5.1125 |
0.3737 |
|
0.3737 |
0.0000 |
5.1125 |
C9 |
0.0000 |
-5.1125 |
0.3737 |
|
0.3737 |
0.0000 |
-5.1125 |
H10 |
0.8813 |
0.0000 |
1.0185 |
|
1.0185 |
0.8813 |
0.0000 |
H11 |
-0.8813 |
0.0000 |
1.0185 |
|
1.0185 |
-0.8813 |
0.0000 |
H12 |
0.8814 |
1.2798 |
-1.1405 |
|
-1.1405 |
0.8814 |
1.2798 |
H13 |
-0.8814 |
1.2798 |
-1.1405 |
|
-1.1405 |
-0.8814 |
1.2798 |
H14 |
-0.8814 |
-1.2798 |
-1.1405 |
|
-1.1405 |
-0.8814 |
-1.2798 |
H15 |
0.8814 |
-1.2798 |
-1.1405 |
|
-1.1405 |
0.8814 |
-1.2798 |
H16 |
0.8812 |
2.5586 |
1.0192 |
|
1.0192 |
0.8812 |
2.5586 |
H17 |
-0.8812 |
2.5586 |
1.0192 |
|
1.0192 |
-0.8812 |
2.5586 |
H18 |
-0.8812 |
-2.5586 |
1.0192 |
|
1.0192 |
-0.8812 |
-2.5586 |
H19 |
0.8812 |
-2.5586 |
1.0192 |
|
1.0192 |
0.8812 |
-2.5586 |
H20 |
-0.8807 |
3.8379 |
-1.1372 |
|
-1.1372 |
-0.8807 |
3.8379 |
H21 |
0.8807 |
3.8379 |
-1.1372 |
|
-1.1372 |
0.8807 |
3.8379 |
H22 |
0.8807 |
-3.8379 |
-1.1372 |
|
-1.1372 |
0.8807 |
-3.8379 |
H23 |
-0.8807 |
-3.8379 |
-1.1372 |
|
-1.1372 |
-0.8807 |
-3.8379 |
H24 |
0.0000 |
6.0131 |
-0.2506 |
|
-0.2506 |
0.0000 |
6.0131 |
H25 |
-0.8863 |
5.1476 |
1.0187 |
|
1.0187 |
-0.8863 |
5.1476 |
H26 |
0.8863 |
5.1476 |
1.0187 |
|
1.0187 |
0.8863 |
5.1476 |
H27 |
0.0000 |
-6.0131 |
-0.2506 |
|
-0.2506 |
0.0000 |
-6.0131 |
H28 |
0.8863 |
-5.1476 |
1.0187 |
|
1.0187 |
0.8863 |
-5.1476 |
H29 |
-0.8863 |
-5.1476 |
1.0187 |
|
1.0187 |
-0.8863 |
-5.1476 |
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 |
|
1.5326 |
1.5326 |
2.5590 |
2.5590 |
3.9311 |
3.9311 |
5.1126 |
5.1126 |
1.0998 |
1.0998 |
2.1605 |
2.1605 |
2.1605 |
2.1605 |
2.7851 |
2.7851 |
2.7851 |
2.7851 |
4.2129 |
4.2129 |
4.2129 |
4.2129 |
6.0440 |
5.2646 |
5.2646 |
6.0440 |
5.2646 |
5.2646 |
C2 |
1.5326 |
| 2.5595 |
1.5324 |
3.9304 |
2.5604 |
5.1199 |
3.9273 |
6.4494 |
2.1606 |
2.1606 |
1.0998 |
1.0998 |
2.7858 |
2.7858 |
2.1605 |
2.1605 |
4.2149 |
4.2149 |
2.7835 |
2.7835 |
5.2340 |
5.2340 |
4.7390 |
4.2426 |
4.2426 |
7.2965 |
6.6596 |
6.6596 |
C3 |
1.5326 |
2.5595 |
| 3.9304 |
1.5324 |
5.1199 |
2.5604 |
6.4494 |
3.9273 |
2.1606 |
2.1606 |
2.7858 |
2.7858 |
1.0998 |
1.0998 |
4.2149 |
4.2149 |
2.1605 |
2.1605 |
5.2340 |
5.2340 |
2.7835 |
2.7835 |
7.2965 |
6.6596 |
6.6596 |
4.7390 |
4.2426 |
4.2426 |
C4 |
2.5590 |
1.5324 |
3.9304 |
| 5.1181 |
1.5326 |
6.4542 |
2.5535 |
7.6716 |
2.7853 |
2.7853 |
2.1605 |
2.1605 |
4.2151 |
4.2151 |
1.0999 |
1.0999 |
5.2346 |
5.2346 |
2.1576 |
2.1576 |
6.6288 |
6.6288 |
3.5077 |
2.8140 |
2.8140 |
8.5939 |
7.7852 |
7.7852 |
C5 |
2.5590 |
3.9304 |
1.5324 |
5.1181 |
| 6.4542 |
1.5326 |
7.6716 |
2.5535 |
2.7853 |
2.7853 |
4.2151 |
4.2151 |
2.1605 |
2.1605 |
5.2346 |
5.2346 |
1.0999 |
1.0999 |
6.6288 |
6.6288 |
2.1576 |
2.1576 |
8.5939 |
7.7852 |
7.7852 |
3.5077 |
2.8140 |
2.8140 |
C6 |
3.9311 |
2.5604 |
5.1199 |
1.5326 |
6.4542 |
| 7.6803 |
1.5324 |
8.9933 |
4.2154 |
4.2154 |
2.7872 |
2.7872 |
5.2370 |
5.2370 |
2.1604 |
2.1604 |
6.6310 |
6.6310 |
1.0987 |
1.0987 |
7.7563 |
7.7563 |
2.1850 |
2.1775 |
2.1775 |
9.8559 |
9.1549 |
9.1549 |
C7 |
3.9311 |
5.1199 |
2.5604 |
6.4542 |
1.5326 |
7.6803 |
| 8.9933 |
1.5324 |
4.2154 |
4.2154 |
5.2370 |
5.2370 |
2.7872 |
2.7872 |
6.6310 |
6.6310 |
2.1604 |
2.1604 |
7.7563 |
7.7563 |
1.0987 |
1.0987 |
9.8559 |
9.1549 |
9.1549 |
2.1850 |
2.1775 |
2.1775 |
C8 |
5.1126 |
3.9273 |
6.4494 |
2.5535 |
7.6716 |
1.5324 |
8.9933 |
| 10.2251 |
5.2279 |
5.2279 |
4.2143 |
4.2143 |
6.6281 |
6.6281 |
2.7777 |
2.7777 |
7.7486 |
7.7486 |
2.1641 |
2.1641 |
9.1197 |
9.1197 |
1.0958 |
1.0966 |
1.0966 |
11.1431 |
10.3185 |
10.3185 |
C9 |
5.1126 |
6.4494 |
3.9273 |
7.6716 |
2.5535 |
8.9933 |
1.5324 |
10.2251 |
| 5.2279 |
5.2279 |
6.6281 |
6.6281 |
4.2143 |
4.2143 |
7.7486 |
7.7486 |
2.7777 |
2.7777 |
9.1197 |
9.1197 |
2.1641 |
2.1641 |
11.1431 |
10.3185 |
10.3185 |
1.0958 |
1.0966 |
1.0966 |
H10 |
1.0998 |
2.1606 |
2.1606 |
2.7853 |
2.7853 |
4.2154 |
4.2154 |
5.2279 |
5.2279 |
| 1.7627 |
2.5098 |
3.0670 |
3.0670 |
2.5098 |
2.5586 |
3.1070 |
3.1070 |
2.5586 |
4.7415 |
4.4019 |
4.4019 |
4.7415 |
6.2084 |
5.4426 |
5.1476 |
6.2084 |
5.1476 |
5.4426 |
H11 |
1.0998 |
2.1606 |
2.1606 |
2.7853 |
2.7853 |
4.2154 |
4.2154 |
5.2279 |
5.2279 |
1.7627 |
| 3.0670 |
2.5098 |
2.5098 |
3.0670 |
3.1070 |
2.5586 |
2.5586 |
3.1070 |
4.4019 |
4.7415 |
4.7415 |
4.4019 |
6.2084 |
5.1476 |
5.4426 |
6.2084 |
5.4426 |
5.1476 |
H12 |
2.1605 |
1.0998 |
2.7858 |
2.1605 |
4.2151 |
2.7872 |
5.2370 |
4.2143 |
6.6281 |
2.5098 |
3.0670 |
| 1.7628 |
3.1078 |
2.5595 |
2.5099 |
3.0670 |
4.7439 |
4.4043 |
3.1063 |
2.5581 |
5.1176 |
5.4125 |
4.8962 |
4.7693 |
4.4297 |
7.3996 |
6.7803 |
7.0069 |
H13 |
2.1605 |
1.0998 |
2.7858 |
2.1605 |
4.2151 |
2.7872 |
5.2370 |
4.2143 |
6.6281 |
3.0670 |
2.5098 |
1.7628 |
| 2.5595 |
3.1078 |
3.0670 |
2.5099 |
4.4043 |
4.7439 |
2.5581 |
3.1063 |
5.4125 |
5.1176 |
4.8962 |
4.4297 |
4.7693 |
7.3996 |
7.0069 |
6.7803 |
H14 |
2.1605 |
2.7858 |
1.0998 |
4.2151 |
2.1605 |
5.2370 |
2.7872 |
6.6281 |
4.2143 |
3.0670 |
2.5098 |
3.1078 |
2.5595 |
| 1.7628 |
4.7439 |
4.4043 |
2.5099 |
3.0670 |
5.1176 |
5.4125 |
3.1063 |
2.5581 |
7.3996 |
6.7803 |
7.0069 |
4.8962 |
4.7693 |
4.4297 |
H15 |
2.1605 |
2.7858 |
1.0998 |
4.2151 |
2.1605 |
5.2370 |
2.7872 |
6.6281 |
4.2143 |
2.5098 |
3.0670 |
2.5595 |
3.1078 |
1.7628 |
| 4.4043 |
4.7439 |
3.0670 |
2.5099 |
5.4125 |
5.1176 |
2.5581 |
3.1063 |
7.3996 |
7.0069 |
6.7803 |
4.8962 |
4.4297 |
4.7693 |
H16 |
2.7851 |
2.1605 |
4.2149 |
1.0999 |
5.2346 |
2.1604 |
6.6310 |
2.7777 |
7.7486 |
2.5586 |
3.1070 |
2.5099 |
3.0670 |
4.7439 |
4.4043 |
| 1.7624 |
5.4123 |
5.1173 |
3.0644 |
2.5073 |
6.7502 |
6.9764 |
3.7844 |
3.1347 |
2.5889 |
8.7099 |
7.7062 |
7.9063 |
H17 |
2.7851 |
2.1605 |
4.2149 |
1.0999 |
5.2346 |
2.1604 |
6.6310 |
2.7777 |
7.7486 |
3.1070 |
2.5586 |
3.0670 |
2.5099 |
4.4043 |
4.7439 |
1.7624 |
| 5.1173 |
5.4123 |
2.5073 |
3.0644 |
6.9764 |
6.7502 |
3.7844 |
2.5889 |
3.1347 |
8.7099 |
7.9063 |
7.7062 |
H18 |
2.7851 |
4.2149 |
2.1605 |
5.2346 |
1.0999 |
6.6310 |
2.1604 |
7.7486 |
2.7777 |
3.1070 |
2.5586 |
4.7439 |
4.4043 |
2.5099 |
3.0670 |
5.4123 |
5.1173 |
| 1.7624 |
6.7502 |
6.9764 |
3.0644 |
2.5073 |
8.7099 |
7.7062 |
7.9063 |
3.7844 |
3.1347 |
2.5889 |
H19 |
2.7851 |
4.2149 |
2.1605 |
5.2346 |
1.0999 |
6.6310 |
2.1604 |
7.7486 |
2.7777 |
2.5586 |
3.1070 |
4.4043 |
4.7439 |
3.0670 |
2.5099 |
5.1173 |
5.4123 |
1.7624 |
| 6.9764 |
6.7502 |
2.5073 |
3.0644 |
8.7099 |
7.9063 |
7.7062 |
3.7844 |
2.5889 |
3.1347 |
H20 |
4.2129 |
2.7835 |
5.2340 |
2.1576 |
6.6288 |
1.0987 |
7.7563 |
2.1641 |
9.1197 |
4.7415 |
4.4019 |
3.1063 |
2.5581 |
5.1176 |
5.4125 |
3.0644 |
2.5073 |
6.7502 |
6.9764 |
| 1.7613 |
7.8753 |
7.6758 |
2.5086 |
2.5225 |
3.0798 |
9.9299 |
9.4079 |
9.2405 |
H21 |
4.2129 |
2.7835 |
5.2340 |
2.1576 |
6.6288 |
1.0987 |
7.7563 |
2.1641 |
9.1197 |
4.4019 |
4.7415 |
2.5581 |
3.1063 |
5.4125 |
5.1176 |
2.5073 |
3.0644 |
6.9764 |
6.7502 |
1.7613 |
| 7.6758 |
7.8753 |
2.5086 |
3.0798 |
2.5225 |
9.9299 |
9.2405 |
9.4079 |
H22 |
4.2129 |
5.2340 |
2.7835 |
6.6288 |
2.1576 |
7.7563 |
1.0987 |
9.1197 |
2.1641 |
4.4019 |
4.7415 |
5.1176 |
5.4125 |
3.1063 |
2.5581 |
6.7502 |
6.9764 |
3.0644 |
2.5073 |
7.8753 |
7.6758 |
| 1.7613 |
9.9299 |
9.4079 |
9.2405 |
2.5086 |
2.5225 |
3.0798 |
H23 |
4.2129 |
5.2340 |
2.7835 |
6.6288 |
2.1576 |
7.7563 |
1.0987 |
9.1197 |
2.1641 |
4.7415 |
4.4019 |
5.4125 |
5.1176 |
2.5581 |
3.1063 |
6.9764 |
6.7502 |
2.5073 |
3.0644 |
7.6758 |
7.8753 |
1.7613 |
| 9.9299 |
9.2405 |
9.4079 |
2.5086 |
3.0798 |
2.5225 |
H24 |
6.0440 |
4.7390 |
7.2965 |
3.5077 |
8.5939 |
2.1850 |
9.8559 |
1.0958 |
11.1431 |
6.2084 |
6.2084 |
4.8962 |
4.8962 |
7.3996 |
7.3996 |
3.7844 |
3.7844 |
8.7099 |
8.7099 |
2.5086 |
2.5086 |
9.9299 |
9.9299 |
| 1.7736 |
1.7736 |
12.0261 |
11.2675 |
11.2675 |
H25 |
5.2646 |
4.2426 |
6.6596 |
2.8140 |
7.7852 |
2.1775 |
9.1549 |
1.0966 |
10.3185 |
5.4426 |
5.1476 |
4.7693 |
4.4297 |
6.7803 |
7.0069 |
3.1347 |
2.5889 |
7.7062 |
7.9063 |
2.5225 |
3.0798 |
9.4079 |
9.2405 |
1.7736 |
| 1.7725 |
11.2675 |
10.4466 |
10.2951 |
H26 |
5.2646 |
4.2426 |
6.6596 |
2.8140 |
7.7852 |
2.1775 |
9.1549 |
1.0966 |
10.3185 |
5.1476 |
5.4426 |
4.4297 |
4.7693 |
7.0069 |
6.7803 |
2.5889 |
3.1347 |
7.9063 |
7.7062 |
3.0798 |
2.5225 |
9.2405 |
9.4079 |
1.7736 |
1.7725 |
| 11.2675 |
10.2951 |
10.4466 |
H27 |
6.0440 |
7.2965 |
4.7390 |
8.5939 |
3.5077 |
9.8559 |
2.1850 |
11.1431 |
1.0958 |
6.2084 |
6.2084 |
7.3996 |
7.3996 |
4.8962 |
4.8962 |
8.7099 |
8.7099 |
3.7844 |
3.7844 |
9.9299 |
9.9299 |
2.5086 |
2.5086 |
12.0261 |
11.2675 |
11.2675 |
| 1.7736 |
1.7736 |
H28 |
5.2646 |
6.6596 |
4.2426 |
7.7852 |
2.8140 |
9.1549 |
2.1775 |
10.3185 |
1.0966 |
5.1476 |
5.4426 |
6.7803 |
7.0069 |
4.7693 |
4.4297 |
7.7062 |
7.9063 |
3.1347 |
2.5889 |
9.4079 |
9.2405 |
2.5225 |
3.0798 |
11.2675 |
10.4466 |
10.2951 |
1.7736 |
| 1.7725 |
H29 |
5.2646 |
6.6596 |
4.2426 |
7.7852 |
2.8140 |
9.1549 |
2.1775 |
10.3185 |
1.0966 |
5.4426 |
5.1476 |
7.0069 |
6.7803 |
4.4297 |
4.7693 |
7.9063 |
7.7062 |
2.5889 |
3.1347 |
9.2405 |
9.4079 |
3.0798 |
2.5225 |
11.2675 |
10.2951 |
10.4466 |
1.7736 |
1.7725 |
|
Maximum atom distance is 12.0261Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
113.218 |
|
C1 |
C3 |
C5 |
113.218 |
C2 |
C1 |
C3 |
113.237 |
|
C2 |
C4 |
C6 |
113.310 |
C3 |
C5 |
C7 |
113.310 |
|
C4 |
C6 |
C8 |
112.842 |
C5 |
C7 |
C9 |
112.842 |
|
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 |
109.217 |
|
C2 |
C1 |
H11 |
109.217 |
C2 |
C4 |
H16 |
109.217 |
|
C2 |
C4 |
H17 |
109.217 |
C3 |
C1 |
H10 |
109.217 |
|
C3 |
C1 |
H11 |
109.217 |
C3 |
C5 |
H18 |
109.217 |
|
C3 |
C5 |
H19 |
109.217 |
C4 |
C2 |
H12 |
109.224 |
|
C4 |
C2 |
H13 |
109.224 |
C4 |
C6 |
H20 |
109.054 |
|
C4 |
C6 |
H21 |
109.054 |
C5 |
C3 |
H14 |
109.224 |
|
C5 |
C3 |
H15 |
109.224 |
C5 |
C7 |
H22 |
109.054 |
|
C5 |
C7 |
H23 |
109.054 |
C6 |
C4 |
H16 |
109.194 |
|
C6 |
C4 |
H17 |
109.194 |
C6 |
C8 |
H24 |
111.396 |
|
C6 |
C8 |
H25 |
110.748 |
C6 |
C8 |
H26 |
110.748 |
|
C7 |
C5 |
H14 |
96.519 |
C7 |
C5 |
H15 |
96.519 |
|
C7 |
C9 |
H27 |
111.396 |
C7 |
C9 |
H28 |
110.748 |
|
C7 |
C9 |
H29 |
110.748 |
C8 |
C6 |
H20 |
109.568 |
|
C8 |
C6 |
H21 |
109.568 |
C9 |
C7 |
H22 |
109.568 |
|
C9 |
C7 |
H23 |
109.568 |
H10 |
C1 |
H11 |
106.516 |
|
H12 |
C2 |
H13 |
106.529 |
H14 |
C3 |
H15 |
106.529 |
|
H16 |
C4 |
H17 |
106.481 |
H18 |
C5 |
H19 |
106.481 |
|
H20 |
C6 |
H21 |
106.556 |
H22 |
C7 |
H23 |
106.556 |
|
H24 |
C8 |
H25 |
107.990 |
H24 |
C8 |
H26 |
107.990 |
|
H25 |
C8 |
H26 |
107.833 |
H27 |
C9 |
H28 |
107.990 |
|
H27 |
C9 |
H29 |
107.990 |
H28 |
C9 |
H29 |
107.833 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.