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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
PBEPBEultrafine/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3594 |
|
0.3594 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2816 |
-0.4776 |
|
-0.4776 |
0.0000 |
1.2816 |
| C3 |
0.0000 |
-1.2816 |
-0.4776 |
|
-0.4776 |
0.0000 |
-1.2816 |
| C4 |
0.0000 |
2.5632 |
0.3590 |
|
0.3590 |
0.0000 |
2.5632 |
| C5 |
0.0000 |
-2.5632 |
0.3590 |
|
0.3590 |
0.0000 |
-2.5632 |
| C6 |
0.0000 |
3.8453 |
-0.4773 |
|
-0.4773 |
0.0000 |
3.8453 |
| C7 |
0.0000 |
-3.8453 |
-0.4773 |
|
-0.4773 |
0.0000 |
-3.8453 |
| C8 |
0.0000 |
5.1191 |
0.3689 |
|
0.3689 |
0.0000 |
5.1191 |
| C9 |
0.0000 |
-5.1191 |
0.3689 |
|
0.3689 |
0.0000 |
-5.1191 |
| H10 |
0.8808 |
0.0000 |
1.0250 |
|
1.0250 |
0.8808 |
0.0000 |
| H11 |
-0.8808 |
0.0000 |
1.0250 |
|
1.0250 |
-0.8808 |
0.0000 |
| H12 |
0.8809 |
1.2815 |
-1.1432 |
|
-1.1432 |
0.8809 |
1.2815 |
| H13 |
-0.8809 |
1.2815 |
-1.1432 |
|
-1.1432 |
-0.8809 |
1.2815 |
| H14 |
-0.8809 |
-1.2815 |
-1.1432 |
|
-1.1432 |
-0.8809 |
-1.2815 |
| H15 |
0.8809 |
-1.2815 |
-1.1432 |
|
-1.1432 |
0.8809 |
-1.2815 |
| H16 |
0.8808 |
2.5644 |
1.0249 |
|
1.0249 |
0.8808 |
2.5644 |
| H17 |
-0.8808 |
2.5644 |
1.0249 |
|
1.0249 |
-0.8808 |
2.5644 |
| H18 |
-0.8808 |
-2.5644 |
1.0249 |
|
1.0249 |
-0.8808 |
-2.5644 |
| H19 |
0.8808 |
-2.5644 |
1.0249 |
|
1.0249 |
0.8808 |
-2.5644 |
| H20 |
-0.8802 |
3.8434 |
-1.1420 |
|
-1.1420 |
-0.8802 |
3.8434 |
| H21 |
0.8802 |
3.8434 |
-1.1420 |
|
-1.1420 |
0.8802 |
3.8434 |
| H22 |
0.8802 |
-3.8434 |
-1.1420 |
|
-1.1420 |
0.8802 |
-3.8434 |
| H23 |
-0.8802 |
-3.8434 |
-1.1420 |
|
-1.1420 |
-0.8802 |
-3.8434 |
| H24 |
0.0000 |
6.0223 |
-0.2574 |
|
-0.2574 |
0.0000 |
6.0223 |
| H25 |
-0.8868 |
5.1641 |
1.0187 |
|
1.0187 |
-0.8868 |
5.1641 |
| H26 |
0.8868 |
5.1641 |
1.0187 |
|
1.0187 |
0.8868 |
5.1641 |
| H27 |
0.0000 |
-6.0223 |
-0.2574 |
|
-0.2574 |
0.0000 |
-6.0223 |
| H28 |
0.8868 |
-5.1641 |
1.0187 |
|
1.0187 |
0.8868 |
-5.1641 |
| H29 |
-0.8868 |
-5.1641 |
1.0187 |
|
1.0187 |
-0.8868 |
-5.1641 |
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 |
|
1.5306 |
1.5306 |
2.5632 |
2.5632 |
3.9353 |
3.9353 |
5.1191 |
5.1191 |
1.1041 |
1.1041 |
2.1624 |
2.1624 |
2.1624 |
2.1624 |
2.7919 |
2.7919 |
2.7919 |
2.7919 |
4.2191 |
4.2191 |
4.2191 |
4.2191 |
6.0538 |
5.2810 |
5.2810 |
6.0538 |
5.2810 |
5.2810 |
| C2 |
1.5306 |
| 2.5632 |
1.5305 |
3.9347 |
2.5637 |
5.1269 |
3.9297 |
6.4564 |
2.1624 |
2.1624 |
1.1041 |
1.1041 |
2.7908 |
2.7908 |
2.1630 |
2.1630 |
4.2219 |
4.2219 |
2.7892 |
2.7892 |
5.2423 |
5.2423 |
4.7459 |
4.2543 |
4.2543 |
7.3072 |
6.6763 |
6.6763 |
| C3 |
1.5306 |
2.5632 |
| 3.9347 |
1.5305 |
5.1269 |
2.5637 |
6.4564 |
3.9297 |
2.1624 |
2.1624 |
2.7908 |
2.7908 |
1.1041 |
1.1041 |
4.2219 |
4.2219 |
2.1630 |
2.1630 |
5.2423 |
5.2423 |
2.7892 |
2.7892 |
7.3072 |
6.6763 |
6.6763 |
4.7459 |
4.2543 |
4.2543 |
| C4 |
2.5632 |
1.5305 |
3.9347 |
| 5.1264 |
1.5308 |
6.4629 |
2.5559 |
7.6823 |
2.7910 |
2.7910 |
2.1622 |
2.1622 |
4.2207 |
4.2207 |
1.1042 |
1.1042 |
5.2451 |
5.2451 |
2.1603 |
2.1603 |
6.6387 |
6.6387 |
3.5136 |
2.8261 |
2.8261 |
8.6076 |
7.8060 |
7.8060 |
| C5 |
2.5632 |
3.9347 |
1.5305 |
5.1264 |
| 6.4629 |
1.5308 |
7.6823 |
2.5559 |
2.7910 |
2.7910 |
4.2207 |
4.2207 |
2.1622 |
2.1622 |
5.2451 |
5.2451 |
1.1042 |
1.1042 |
6.6387 |
6.6387 |
2.1603 |
2.1603 |
8.6076 |
7.8060 |
7.8060 |
3.5136 |
2.8261 |
2.8261 |
| C6 |
3.9353 |
2.5637 |
5.1269 |
1.5308 |
6.4629 |
| 7.6907 |
1.5292 |
9.0043 |
4.2213 |
4.2213 |
2.7915 |
2.7915 |
5.2444 |
5.2444 |
2.1618 |
2.1618 |
6.6421 |
6.6421 |
1.1030 |
1.1030 |
7.7675 |
7.7675 |
2.1881 |
2.1826 |
2.1826 |
9.8701 |
9.1758 |
9.1758 |
| C7 |
3.9353 |
5.1269 |
2.5637 |
6.4629 |
1.5308 |
7.6907 |
| 9.0043 |
1.5292 |
4.2213 |
4.2213 |
5.2444 |
5.2444 |
2.7915 |
2.7915 |
6.6421 |
6.6421 |
2.1618 |
2.1618 |
7.7675 |
7.7675 |
1.1030 |
1.1030 |
9.8701 |
9.1758 |
9.1758 |
2.1881 |
2.1826 |
2.1826 |
| C8 |
5.1191 |
3.9297 |
6.4564 |
2.5559 |
7.6823 |
1.5292 |
9.0043 |
| 10.2382 |
5.2356 |
5.2356 |
4.2177 |
4.2177 |
6.6355 |
6.6355 |
2.7808 |
2.7808 |
7.7616 |
7.7616 |
2.1645 |
2.1645 |
9.1315 |
9.1315 |
1.0991 |
1.1003 |
1.1003 |
11.1590 |
10.3418 |
10.3418 |
| C9 |
5.1191 |
6.4564 |
3.9297 |
7.6823 |
2.5559 |
9.0043 |
1.5292 |
10.2382 |
| 5.2356 |
5.2356 |
6.6355 |
6.6355 |
4.2177 |
4.2177 |
7.7616 |
7.7616 |
2.7808 |
2.7808 |
9.1315 |
9.1315 |
2.1645 |
2.1645 |
11.1590 |
10.3418 |
10.3418 |
1.0991 |
1.1003 |
1.1003 |
| H10 |
1.1041 |
2.1624 |
2.1624 |
2.7910 |
2.7910 |
4.2213 |
4.2213 |
5.2356 |
5.2356 |
| 1.7617 |
2.5187 |
3.0736 |
3.0736 |
2.5187 |
2.5644 |
3.1112 |
3.1112 |
2.5644 |
4.7507 |
4.4123 |
4.4123 |
4.7507 |
6.2200 |
5.4583 |
5.1641 |
6.2200 |
5.1641 |
5.4583 |
| H11 |
1.1041 |
2.1624 |
2.1624 |
2.7910 |
2.7910 |
4.2213 |
4.2213 |
5.2356 |
5.2356 |
1.7617 |
| 3.0736 |
2.5187 |
2.5187 |
3.0736 |
3.1112 |
2.5644 |
2.5644 |
3.1112 |
4.4123 |
4.7507 |
4.7507 |
4.4123 |
6.2200 |
5.1641 |
5.4583 |
6.2200 |
5.4583 |
5.1641 |
| H12 |
2.1624 |
1.1041 |
2.7908 |
2.1622 |
4.2207 |
2.7915 |
5.2444 |
4.2177 |
6.6355 |
2.5187 |
3.0736 |
| 1.7617 |
3.1101 |
2.5631 |
2.5192 |
3.0741 |
4.7535 |
4.4150 |
3.1088 |
2.5619 |
5.1250 |
5.4191 |
4.9026 |
4.7826 |
4.4439 |
7.4099 |
6.7986 |
7.0246 |
| H13 |
2.1624 |
1.1041 |
2.7908 |
2.1622 |
4.2207 |
2.7915 |
5.2444 |
4.2177 |
6.6355 |
3.0736 |
2.5187 |
1.7617 |
| 2.5631 |
3.1101 |
3.0741 |
2.5192 |
4.4150 |
4.7535 |
2.5619 |
3.1088 |
5.4191 |
5.1250 |
4.9026 |
4.4439 |
4.7826 |
7.4099 |
7.0246 |
6.7986 |
| H14 |
2.1624 |
2.7908 |
1.1041 |
4.2207 |
2.1622 |
5.2444 |
2.7915 |
6.6355 |
4.2177 |
3.0736 |
2.5187 |
3.1101 |
2.5631 |
| 1.7617 |
4.7535 |
4.4150 |
2.5192 |
3.0741 |
5.1250 |
5.4191 |
3.1088 |
2.5619 |
7.4099 |
6.7986 |
7.0246 |
4.9026 |
4.7826 |
4.4439 |
| H15 |
2.1624 |
2.7908 |
1.1041 |
4.2207 |
2.1622 |
5.2444 |
2.7915 |
6.6355 |
4.2177 |
2.5187 |
3.0736 |
2.5631 |
3.1101 |
1.7617 |
| 4.4150 |
4.7535 |
3.0741 |
2.5192 |
5.4191 |
5.1250 |
2.5619 |
3.1088 |
7.4099 |
7.0246 |
6.7986 |
4.9026 |
4.4439 |
4.7826 |
| H16 |
2.7919 |
2.1630 |
4.2219 |
1.1042 |
5.2451 |
2.1618 |
6.6421 |
2.7808 |
7.7616 |
2.5644 |
3.1112 |
2.5192 |
3.0741 |
4.7535 |
4.4150 |
| 1.7616 |
5.4229 |
5.1288 |
3.0713 |
2.5162 |
6.7643 |
6.9898 |
3.7918 |
3.1437 |
2.5998 |
8.7265 |
7.7285 |
7.9281 |
| H17 |
2.7919 |
2.1630 |
4.2219 |
1.1042 |
5.2451 |
2.1618 |
6.6421 |
2.7808 |
7.7616 |
3.1112 |
2.5644 |
3.0741 |
2.5192 |
4.4150 |
4.7535 |
1.7616 |
| 5.1288 |
5.4229 |
2.5162 |
3.0713 |
6.9898 |
6.7643 |
3.7918 |
2.5998 |
3.1437 |
8.7265 |
7.9281 |
7.7285 |
| H18 |
2.7919 |
4.2219 |
2.1630 |
5.2451 |
1.1042 |
6.6421 |
2.1618 |
7.7616 |
2.7808 |
3.1112 |
2.5644 |
4.7535 |
4.4150 |
2.5192 |
3.0741 |
5.4229 |
5.1288 |
| 1.7616 |
6.7643 |
6.9898 |
3.0713 |
2.5162 |
8.7265 |
7.7285 |
7.9281 |
3.7918 |
3.1437 |
2.5998 |
| H19 |
2.7919 |
4.2219 |
2.1630 |
5.2451 |
1.1042 |
6.6421 |
2.1618 |
7.7616 |
2.7808 |
2.5644 |
3.1112 |
4.4150 |
4.7535 |
3.0741 |
2.5192 |
5.1288 |
5.4229 |
1.7616 |
| 6.9898 |
6.7643 |
2.5162 |
3.0713 |
8.7265 |
7.9281 |
7.7285 |
3.7918 |
2.5998 |
3.1437 |
| H20 |
4.2191 |
2.7892 |
5.2423 |
2.1603 |
6.6387 |
1.1030 |
7.7675 |
2.1645 |
9.1315 |
4.7507 |
4.4123 |
3.1088 |
2.5619 |
5.1250 |
5.4191 |
3.0713 |
2.5162 |
6.7643 |
6.9898 |
| 1.7604 |
7.8859 |
7.6869 |
2.5110 |
2.5324 |
3.0879 |
9.9444 |
9.4301 |
9.2631 |
| H21 |
4.2191 |
2.7892 |
5.2423 |
2.1603 |
6.6387 |
1.1030 |
7.7675 |
2.1645 |
9.1315 |
4.4123 |
4.7507 |
2.5619 |
3.1088 |
5.4191 |
5.1250 |
2.5162 |
3.0713 |
6.9898 |
6.7643 |
1.7604 |
| 7.6869 |
7.8859 |
2.5110 |
3.0879 |
2.5324 |
9.9444 |
9.2631 |
9.4301 |
| H22 |
4.2191 |
5.2423 |
2.7892 |
6.6387 |
2.1603 |
7.7675 |
1.1030 |
9.1315 |
2.1645 |
4.4123 |
4.7507 |
5.1250 |
5.4191 |
3.1088 |
2.5619 |
6.7643 |
6.9898 |
3.0713 |
2.5162 |
7.8859 |
7.6869 |
| 1.7604 |
9.9444 |
9.4301 |
9.2631 |
2.5110 |
2.5324 |
3.0879 |
| H23 |
4.2191 |
5.2423 |
2.7892 |
6.6387 |
2.1603 |
7.7675 |
1.1030 |
9.1315 |
2.1645 |
4.7507 |
4.4123 |
5.4191 |
5.1250 |
2.5619 |
3.1088 |
6.9898 |
6.7643 |
2.5162 |
3.0713 |
7.6869 |
7.8859 |
1.7604 |
| 9.9444 |
9.2631 |
9.4301 |
2.5110 |
3.0879 |
2.5324 |
| H24 |
6.0538 |
4.7459 |
7.3072 |
3.5136 |
8.6076 |
2.1881 |
9.8701 |
1.0991 |
11.1590 |
6.2200 |
6.2200 |
4.9026 |
4.9026 |
7.4099 |
7.4099 |
3.7918 |
3.7918 |
8.7265 |
8.7265 |
2.5110 |
2.5110 |
9.9444 |
9.9444 |
| 1.7752 |
1.7752 |
12.0447 |
11.2939 |
11.2939 |
| H25 |
5.2810 |
4.2543 |
6.6763 |
2.8261 |
7.8060 |
2.1826 |
9.1758 |
1.1003 |
10.3418 |
5.4583 |
5.1641 |
4.7826 |
4.4439 |
6.7986 |
7.0246 |
3.1437 |
2.5998 |
7.7285 |
7.9281 |
2.5324 |
3.0879 |
9.4301 |
9.2631 |
1.7752 |
| 1.7736 |
11.2939 |
10.4794 |
10.3283 |
| H26 |
5.2810 |
4.2543 |
6.6763 |
2.8261 |
7.8060 |
2.1826 |
9.1758 |
1.1003 |
10.3418 |
5.1641 |
5.4583 |
4.4439 |
4.7826 |
7.0246 |
6.7986 |
2.5998 |
3.1437 |
7.9281 |
7.7285 |
3.0879 |
2.5324 |
9.2631 |
9.4301 |
1.7752 |
1.7736 |
| 11.2939 |
10.3283 |
10.4794 |
| H27 |
6.0538 |
7.3072 |
4.7459 |
8.6076 |
3.5136 |
9.8701 |
2.1881 |
11.1590 |
1.0991 |
6.2200 |
6.2200 |
7.4099 |
7.4099 |
4.9026 |
4.9026 |
8.7265 |
8.7265 |
3.7918 |
3.7918 |
9.9444 |
9.9444 |
2.5110 |
2.5110 |
12.0447 |
11.2939 |
11.2939 |
| 1.7752 |
1.7752 |
| H28 |
5.2810 |
6.6763 |
4.2543 |
7.8060 |
2.8261 |
9.1758 |
2.1826 |
10.3418 |
1.1003 |
5.1641 |
5.4583 |
6.7986 |
7.0246 |
4.7826 |
4.4439 |
7.7285 |
7.9281 |
3.1437 |
2.5998 |
9.4301 |
9.2631 |
2.5324 |
3.0879 |
11.2939 |
10.4794 |
10.3283 |
1.7752 |
| 1.7736 |
| H29 |
5.2810 |
6.6763 |
4.2543 |
7.8060 |
2.8261 |
9.1758 |
2.1826 |
10.3418 |
1.1003 |
5.4583 |
5.1641 |
7.0246 |
6.7986 |
4.4439 |
4.7826 |
7.9281 |
7.7285 |
2.5998 |
3.1437 |
9.2631 |
9.4301 |
3.0879 |
2.5324 |
11.2939 |
10.3283 |
10.4794 |
1.7752 |
1.7736 |
|
Maximum atom distance is 12.0447Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.722 |
|
C1 |
C3 |
C5 |
113.722 |
|
C2 |
C1 |
C3 |
113.708 |
|
C2 |
C4 |
C6 |
113.752 |
|
C3 |
C5 |
C7 |
113.752 |
|
C4 |
C6 |
C8 |
113.287 |
|
C5 |
C7 |
C9 |
113.287 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
109.246 |
|
C1 |
C2 |
H13 |
109.246 |
|
C1 |
C3 |
H14 |
109.246 |
|
C1 |
C3 |
H15 |
109.246 |
|
C2 |
C1 |
H10 |
109.248 |
|
C2 |
C1 |
H11 |
109.248 |
|
C2 |
C4 |
H16 |
109.301 |
|
C2 |
C4 |
H17 |
109.301 |
|
C3 |
C1 |
H10 |
109.248 |
|
C3 |
C1 |
H11 |
109.248 |
|
C3 |
C5 |
H18 |
109.301 |
|
C3 |
C5 |
H19 |
109.301 |
|
C4 |
C2 |
H12 |
109.242 |
|
C4 |
C2 |
H13 |
109.242 |
|
C4 |
C6 |
H20 |
109.134 |
|
C4 |
C6 |
H21 |
109.134 |
|
C5 |
C3 |
H14 |
109.242 |
|
C5 |
C3 |
H15 |
109.242 |
|
C5 |
C7 |
H22 |
109.134 |
|
C5 |
C7 |
H23 |
109.134 |
|
C6 |
C4 |
H16 |
109.182 |
|
C6 |
C4 |
H17 |
109.182 |
|
C6 |
C8 |
H24 |
111.668 |
|
C6 |
C8 |
H25 |
111.157 |
|
C6 |
C8 |
H26 |
111.157 |
|
C7 |
C5 |
H14 |
96.715 |
|
C7 |
C5 |
H15 |
96.715 |
|
C7 |
C9 |
H27 |
111.668 |
|
C7 |
C9 |
H28 |
111.157 |
|
C7 |
C9 |
H29 |
111.157 |
|
C8 |
C6 |
H20 |
109.566 |
|
C8 |
C6 |
H21 |
109.566 |
|
C9 |
C7 |
H22 |
109.566 |
|
C9 |
C7 |
H23 |
109.566 |
|
H10 |
C1 |
H11 |
105.840 |
|
H12 |
C2 |
H13 |
105.844 |
|
H14 |
C3 |
H15 |
105.844 |
|
H16 |
C4 |
H17 |
105.818 |
|
H18 |
C5 |
H19 |
105.818 |
|
H20 |
C6 |
H21 |
105.886 |
|
H22 |
C7 |
H23 |
105.886 |
|
H24 |
C8 |
H25 |
107.629 |
|
H24 |
C8 |
H26 |
107.629 |
|
H25 |
C8 |
H26 |
107.399 |
|
H27 |
C9 |
H28 |
107.629 |
|
H27 |
C9 |
H29 |
107.629 |
|
H28 |
C9 |
H29 |
107.399 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.