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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
PBEPBE/6-31G(2df,p)
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.3591 |
|
0.3591 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2836 |
-0.4806 |
|
-0.4806 |
0.0000 |
1.2836 |
C3 |
0.0000 |
-1.2836 |
-0.4806 |
|
-0.4806 |
0.0000 |
-1.2836 |
C4 |
0.0000 |
2.5666 |
0.3598 |
|
0.3598 |
0.0000 |
2.5666 |
C5 |
0.0000 |
-2.5666 |
0.3598 |
|
0.3598 |
0.0000 |
-2.5666 |
C6 |
0.0000 |
3.8513 |
-0.4785 |
|
-0.4785 |
0.0000 |
3.8513 |
C7 |
0.0000 |
-3.8513 |
-0.4785 |
|
-0.4785 |
0.0000 |
-3.8513 |
C8 |
0.0000 |
5.1262 |
0.3716 |
|
0.3716 |
0.0000 |
5.1262 |
C9 |
0.0000 |
-5.1262 |
0.3716 |
|
0.3716 |
0.0000 |
-5.1262 |
H10 |
0.8827 |
0.0000 |
1.0276 |
|
1.0276 |
0.8827 |
0.0000 |
H11 |
-0.8827 |
0.0000 |
1.0276 |
|
1.0276 |
-0.8827 |
0.0000 |
H12 |
0.8827 |
1.2838 |
-1.1490 |
|
-1.1490 |
0.8827 |
1.2838 |
H13 |
-0.8827 |
1.2838 |
-1.1490 |
|
-1.1490 |
-0.8827 |
1.2838 |
H14 |
-0.8827 |
-1.2838 |
-1.1490 |
|
-1.1490 |
-0.8827 |
-1.2838 |
H15 |
0.8827 |
-1.2838 |
-1.1490 |
|
-1.1490 |
0.8827 |
-1.2838 |
H16 |
0.8826 |
2.5669 |
1.0286 |
|
1.0286 |
0.8826 |
2.5669 |
H17 |
-0.8826 |
2.5669 |
1.0286 |
|
1.0286 |
-0.8826 |
2.5669 |
H18 |
-0.8826 |
-2.5669 |
1.0286 |
|
1.0286 |
-0.8826 |
-2.5669 |
H19 |
0.8826 |
-2.5669 |
1.0286 |
|
1.0286 |
0.8826 |
-2.5669 |
H20 |
-0.8822 |
3.8495 |
-1.1458 |
|
-1.1458 |
-0.8822 |
3.8495 |
H21 |
0.8822 |
3.8495 |
-1.1458 |
|
-1.1458 |
0.8822 |
3.8495 |
H22 |
0.8822 |
-3.8495 |
-1.1458 |
|
-1.1458 |
0.8822 |
-3.8495 |
H23 |
-0.8822 |
-3.8495 |
-1.1458 |
|
-1.1458 |
-0.8822 |
-3.8495 |
H24 |
0.0000 |
6.0331 |
-0.2545 |
|
-0.2545 |
0.0000 |
6.0331 |
H25 |
-0.8889 |
5.1697 |
1.0237 |
|
1.0237 |
-0.8889 |
5.1697 |
H26 |
0.8889 |
5.1697 |
1.0237 |
|
1.0237 |
0.8889 |
5.1697 |
H27 |
0.0000 |
-6.0331 |
-0.2545 |
|
-0.2545 |
0.0000 |
-6.0331 |
H28 |
0.8889 |
-5.1697 |
1.0237 |
|
1.0237 |
0.8889 |
-5.1697 |
H29 |
-0.8889 |
-5.1697 |
1.0237 |
|
1.0237 |
-0.8889 |
-5.1697 |
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 |
|
1.5339 |
1.5339 |
2.5666 |
2.5666 |
3.9413 |
3.9413 |
5.1262 |
5.1262 |
1.1072 |
1.1072 |
2.1684 |
2.1684 |
2.1684 |
2.1684 |
2.7957 |
2.7957 |
2.7957 |
2.7957 |
4.2263 |
4.2263 |
4.2263 |
4.2263 |
6.0642 |
5.2875 |
5.2875 |
6.0642 |
5.2875 |
5.2875 |
C2 |
1.5339 |
| 2.5673 |
1.5337 |
3.9409 |
2.5677 |
5.1350 |
3.9359 |
6.4662 |
2.1683 |
2.1683 |
1.1072 |
1.1072 |
2.7960 |
2.7960 |
2.1687 |
2.1687 |
4.2289 |
4.2289 |
2.7936 |
2.7936 |
5.2507 |
5.2507 |
4.7548 |
4.2609 |
4.2609 |
7.3202 |
6.6857 |
6.6857 |
C3 |
1.5339 |
2.5673 |
| 3.9409 |
1.5337 |
5.1350 |
2.5677 |
6.4662 |
3.9359 |
2.1683 |
2.1683 |
2.7960 |
2.7960 |
1.1072 |
1.1072 |
4.2289 |
4.2289 |
2.1687 |
2.1687 |
5.2507 |
5.2507 |
2.7936 |
2.7936 |
7.3202 |
6.6857 |
6.6857 |
4.7548 |
4.2609 |
4.2609 |
C4 |
2.5666 |
1.5337 |
3.9409 |
| 5.1332 |
1.5340 |
6.4724 |
2.5597 |
7.6928 |
2.7951 |
2.7951 |
2.1682 |
2.1682 |
4.2286 |
4.2286 |
1.1074 |
1.1074 |
5.2516 |
5.2516 |
2.1659 |
2.1659 |
6.6491 |
6.6491 |
3.5205 |
2.8297 |
2.8297 |
8.6216 |
7.8155 |
7.8155 |
C5 |
2.5666 |
3.9409 |
1.5337 |
5.1332 |
| 6.4724 |
1.5340 |
7.6928 |
2.5597 |
2.7951 |
2.7951 |
4.2286 |
4.2286 |
2.1682 |
2.1682 |
5.2516 |
5.2516 |
1.1074 |
1.1074 |
6.6491 |
6.6491 |
2.1659 |
2.1659 |
8.6216 |
7.8155 |
7.8155 |
3.5205 |
2.8297 |
2.8297 |
C6 |
3.9413 |
2.5677 |
5.1350 |
1.5340 |
6.4724 |
| 7.7026 |
1.5323 |
9.0177 |
4.2285 |
4.2285 |
2.7966 |
2.7966 |
5.2534 |
5.2534 |
2.1680 |
2.1680 |
6.6516 |
6.6516 |
1.1062 |
1.1062 |
7.7798 |
7.7798 |
2.1932 |
2.1875 |
2.1875 |
9.8869 |
9.1884 |
9.1884 |
C7 |
3.9413 |
5.1350 |
2.5677 |
6.4724 |
1.5340 |
7.7026 |
| 9.0177 |
1.5323 |
4.2285 |
4.2285 |
5.2534 |
5.2534 |
2.7966 |
2.7966 |
6.6516 |
6.6516 |
2.1680 |
2.1680 |
7.7798 |
7.7798 |
1.1062 |
1.1062 |
9.8869 |
9.1884 |
9.1884 |
2.1932 |
2.1875 |
2.1875 |
C8 |
5.1262 |
3.9359 |
6.4662 |
2.5597 |
7.6928 |
1.5323 |
9.0177 |
| 10.2524 |
5.2429 |
5.2429 |
4.2256 |
4.2256 |
6.6468 |
6.6468 |
2.7858 |
2.7858 |
7.7714 |
7.7714 |
2.1705 |
2.1705 |
9.1457 |
9.1457 |
1.1020 |
1.1033 |
1.1033 |
11.1768 |
10.3548 |
10.3548 |
C9 |
5.1262 |
6.4662 |
3.9359 |
7.6928 |
2.5597 |
9.0177 |
1.5323 |
10.2524 |
| 5.2429 |
5.2429 |
6.6468 |
6.6468 |
4.2256 |
4.2256 |
7.7714 |
7.7714 |
2.7858 |
2.7858 |
9.1457 |
9.1457 |
2.1705 |
2.1705 |
11.1768 |
10.3548 |
10.3548 |
1.1020 |
1.1033 |
1.1033 |
H10 |
1.1072 |
2.1683 |
2.1683 |
2.7951 |
2.7951 |
4.2285 |
4.2285 |
5.2429 |
5.2429 |
| 1.7653 |
2.5270 |
3.0826 |
3.0826 |
2.5270 |
2.5669 |
3.1153 |
3.1153 |
2.5669 |
4.7599 |
4.4206 |
4.4206 |
4.7599 |
6.2306 |
5.4649 |
5.1697 |
6.2306 |
5.1697 |
5.4649 |
H11 |
1.1072 |
2.1683 |
2.1683 |
2.7951 |
2.7951 |
4.2285 |
4.2285 |
5.2429 |
5.2429 |
1.7653 |
| 3.0826 |
2.5270 |
2.5270 |
3.0826 |
3.1153 |
2.5669 |
2.5669 |
3.1153 |
4.4206 |
4.7599 |
4.7599 |
4.4206 |
6.2306 |
5.1697 |
5.4649 |
6.2306 |
5.4649 |
5.1697 |
H12 |
2.1684 |
1.1072 |
2.7960 |
2.1682 |
4.2286 |
2.7966 |
5.2534 |
4.2256 |
6.6468 |
2.5270 |
3.0826 |
| 1.7654 |
3.1160 |
2.5676 |
2.5275 |
3.0830 |
4.7630 |
4.4238 |
3.1141 |
2.5657 |
5.1333 |
5.4282 |
4.9127 |
4.7917 |
4.4521 |
7.4240 |
6.8095 |
7.0362 |
H13 |
2.1684 |
1.1072 |
2.7960 |
2.1682 |
4.2286 |
2.7966 |
5.2534 |
4.2256 |
6.6468 |
3.0826 |
2.5270 |
1.7654 |
| 2.5676 |
3.1160 |
3.0830 |
2.5275 |
4.4238 |
4.7630 |
2.5657 |
3.1141 |
5.4282 |
5.1333 |
4.9127 |
4.4521 |
4.7917 |
7.4240 |
7.0362 |
6.8095 |
H14 |
2.1684 |
2.7960 |
1.1072 |
4.2286 |
2.1682 |
5.2534 |
2.7966 |
6.6468 |
4.2256 |
3.0826 |
2.5270 |
3.1160 |
2.5676 |
| 1.7654 |
4.7630 |
4.4238 |
2.5275 |
3.0830 |
5.1333 |
5.4282 |
3.1141 |
2.5657 |
7.4240 |
6.8095 |
7.0362 |
4.9127 |
4.7917 |
4.4521 |
H15 |
2.1684 |
2.7960 |
1.1072 |
4.2286 |
2.1682 |
5.2534 |
2.7966 |
6.6468 |
4.2256 |
2.5270 |
3.0826 |
2.5676 |
3.1160 |
1.7654 |
| 4.4238 |
4.7630 |
3.0830 |
2.5275 |
5.4282 |
5.1333 |
2.5657 |
3.1141 |
7.4240 |
7.0362 |
6.8095 |
4.9127 |
4.4521 |
4.7917 |
H16 |
2.7957 |
2.1687 |
4.2289 |
1.1074 |
5.2516 |
2.1680 |
6.6516 |
2.7858 |
7.7714 |
2.5669 |
3.1153 |
2.5275 |
3.0830 |
4.7630 |
4.4238 |
| 1.7652 |
5.4288 |
5.1338 |
3.0802 |
2.5245 |
6.7748 |
7.0009 |
3.8000 |
3.1485 |
2.6028 |
8.7399 |
7.7367 |
7.9369 |
H17 |
2.7957 |
2.1687 |
4.2289 |
1.1074 |
5.2516 |
2.1680 |
6.6516 |
2.7858 |
7.7714 |
3.1153 |
2.5669 |
3.0830 |
2.5275 |
4.4238 |
4.7630 |
1.7652 |
| 5.1338 |
5.4288 |
2.5245 |
3.0802 |
7.0009 |
6.7748 |
3.8000 |
2.6028 |
3.1485 |
8.7399 |
7.9369 |
7.7367 |
H18 |
2.7957 |
4.2289 |
2.1687 |
5.2516 |
1.1074 |
6.6516 |
2.1680 |
7.7714 |
2.7858 |
3.1153 |
2.5669 |
4.7630 |
4.4238 |
2.5275 |
3.0830 |
5.4288 |
5.1338 |
| 1.7652 |
6.7748 |
7.0009 |
3.0802 |
2.5245 |
8.7399 |
7.7367 |
7.9369 |
3.8000 |
3.1485 |
2.6028 |
H19 |
2.7957 |
4.2289 |
2.1687 |
5.2516 |
1.1074 |
6.6516 |
2.1680 |
7.7714 |
2.7858 |
2.5669 |
3.1153 |
4.4238 |
4.7630 |
3.0830 |
2.5275 |
5.1338 |
5.4288 |
1.7652 |
| 7.0009 |
6.7748 |
2.5245 |
3.0802 |
8.7399 |
7.9369 |
7.7367 |
3.8000 |
2.6028 |
3.1485 |
H20 |
4.2263 |
2.7936 |
5.2507 |
2.1659 |
6.6491 |
1.1062 |
7.7798 |
2.1705 |
9.1457 |
4.7599 |
4.4206 |
3.1141 |
2.5657 |
5.1333 |
5.4282 |
3.0802 |
2.5245 |
6.7748 |
7.0009 |
| 1.7645 |
7.8985 |
7.6989 |
2.5181 |
2.5397 |
3.0963 |
9.9618 |
9.4440 |
9.2765 |
H21 |
4.2263 |
2.7936 |
5.2507 |
2.1659 |
6.6491 |
1.1062 |
7.7798 |
2.1705 |
9.1457 |
4.4206 |
4.7599 |
2.5657 |
3.1141 |
5.4282 |
5.1333 |
2.5245 |
3.0802 |
7.0009 |
6.7748 |
1.7645 |
| 7.6989 |
7.8985 |
2.5181 |
3.0963 |
2.5397 |
9.9618 |
9.2765 |
9.4440 |
H22 |
4.2263 |
5.2507 |
2.7936 |
6.6491 |
2.1659 |
7.7798 |
1.1062 |
9.1457 |
2.1705 |
4.4206 |
4.7599 |
5.1333 |
5.4282 |
3.1141 |
2.5657 |
6.7748 |
7.0009 |
3.0802 |
2.5245 |
7.8985 |
7.6989 |
| 1.7645 |
9.9618 |
9.4440 |
9.2765 |
2.5181 |
2.5397 |
3.0963 |
H23 |
4.2263 |
5.2507 |
2.7936 |
6.6491 |
2.1659 |
7.7798 |
1.1062 |
9.1457 |
2.1705 |
4.7599 |
4.4206 |
5.4282 |
5.1333 |
2.5657 |
3.1141 |
7.0009 |
6.7748 |
2.5245 |
3.0802 |
7.6989 |
7.8985 |
1.7645 |
| 9.9618 |
9.2765 |
9.4440 |
2.5181 |
3.0963 |
2.5397 |
H24 |
6.0642 |
4.7548 |
7.3202 |
3.5205 |
8.6216 |
2.1932 |
9.8869 |
1.1020 |
11.1768 |
6.2306 |
6.2306 |
4.9127 |
4.9127 |
7.4240 |
7.4240 |
3.8000 |
3.8000 |
8.7399 |
8.7399 |
2.5181 |
2.5181 |
9.9618 |
9.9618 |
| 1.7803 |
1.7803 |
12.0661 |
11.3105 |
11.3105 |
H25 |
5.2875 |
4.2609 |
6.6857 |
2.8297 |
7.8155 |
2.1875 |
9.1884 |
1.1033 |
10.3548 |
5.4649 |
5.1697 |
4.7917 |
4.4521 |
6.8095 |
7.0362 |
3.1485 |
2.6028 |
7.7367 |
7.9369 |
2.5397 |
3.0963 |
9.4440 |
9.2765 |
1.7803 |
| 1.7778 |
11.3105 |
10.4912 |
10.3395 |
H26 |
5.2875 |
4.2609 |
6.6857 |
2.8297 |
7.8155 |
2.1875 |
9.1884 |
1.1033 |
10.3548 |
5.1697 |
5.4649 |
4.4521 |
4.7917 |
7.0362 |
6.8095 |
2.6028 |
3.1485 |
7.9369 |
7.7367 |
3.0963 |
2.5397 |
9.2765 |
9.4440 |
1.7803 |
1.7778 |
| 11.3105 |
10.3395 |
10.4912 |
H27 |
6.0642 |
7.3202 |
4.7548 |
8.6216 |
3.5205 |
9.8869 |
2.1932 |
11.1768 |
1.1020 |
6.2306 |
6.2306 |
7.4240 |
7.4240 |
4.9127 |
4.9127 |
8.7399 |
8.7399 |
3.8000 |
3.8000 |
9.9618 |
9.9618 |
2.5181 |
2.5181 |
12.0661 |
11.3105 |
11.3105 |
| 1.7803 |
1.7803 |
H28 |
5.2875 |
6.6857 |
4.2609 |
7.8155 |
2.8297 |
9.1884 |
2.1875 |
10.3548 |
1.1033 |
5.1697 |
5.4649 |
6.8095 |
7.0362 |
4.7917 |
4.4521 |
7.7367 |
7.9369 |
3.1485 |
2.6028 |
9.4440 |
9.2765 |
2.5397 |
3.0963 |
11.3105 |
10.4912 |
10.3395 |
1.7803 |
| 1.7778 |
H29 |
5.2875 |
6.6857 |
4.2609 |
7.8155 |
2.8297 |
9.1884 |
2.1875 |
10.3548 |
1.1033 |
5.4649 |
5.1697 |
7.0362 |
6.8095 |
4.4521 |
4.7917 |
7.9369 |
7.7367 |
2.6028 |
3.1485 |
9.2765 |
9.4440 |
3.0963 |
2.5397 |
11.3105 |
10.3395 |
10.4912 |
1.7803 |
1.7778 |
|
Maximum atom distance is 12.0661Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
113.583 |
|
C1 |
C3 |
C5 |
113.583 |
C2 |
C1 |
C3 |
113.619 |
|
C2 |
C4 |
C6 |
113.647 |
C3 |
C5 |
C7 |
113.647 |
|
C4 |
C6 |
C8 |
113.180 |
C5 |
C7 |
C9 |
113.180 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H12 |
109.305 |
|
C1 |
C2 |
H13 |
109.305 |
C1 |
C3 |
H14 |
109.305 |
|
C1 |
C3 |
H15 |
109.305 |
C2 |
C1 |
H10 |
109.299 |
|
C2 |
C1 |
H11 |
109.299 |
C2 |
C4 |
H16 |
109.340 |
|
C2 |
C4 |
H17 |
109.340 |
C3 |
C1 |
H10 |
109.299 |
|
C3 |
C1 |
H11 |
109.299 |
C3 |
C5 |
H18 |
109.340 |
|
C3 |
C5 |
H19 |
109.340 |
C4 |
C2 |
H12 |
109.310 |
|
C4 |
C2 |
H13 |
109.310 |
C4 |
C6 |
H20 |
109.163 |
|
C4 |
C6 |
H21 |
109.163 |
C5 |
C3 |
H14 |
109.310 |
|
C5 |
C3 |
H15 |
109.310 |
C5 |
C7 |
H22 |
109.163 |
|
C5 |
C7 |
H23 |
109.163 |
C6 |
C4 |
H16 |
109.257 |
|
C6 |
C4 |
H17 |
109.257 |
C6 |
C8 |
H24 |
111.683 |
|
C6 |
C8 |
H25 |
111.145 |
C6 |
C8 |
H26 |
111.145 |
|
C7 |
C5 |
H14 |
96.614 |
C7 |
C5 |
H15 |
96.614 |
|
C7 |
C9 |
H27 |
111.683 |
C7 |
C9 |
H28 |
111.145 |
|
C7 |
C9 |
H29 |
111.145 |
C8 |
C6 |
H20 |
109.637 |
|
C8 |
C6 |
H21 |
109.637 |
C9 |
C7 |
H22 |
109.637 |
|
C9 |
C7 |
H23 |
109.637 |
H10 |
C1 |
H11 |
105.723 |
|
H12 |
C2 |
H13 |
105.730 |
H14 |
C3 |
H15 |
105.730 |
|
H16 |
C4 |
H17 |
105.693 |
H18 |
C5 |
H19 |
105.693 |
|
H20 |
C6 |
H21 |
105.795 |
H22 |
C7 |
H23 |
105.795 |
|
H24 |
C8 |
H25 |
107.659 |
H24 |
C8 |
H26 |
107.659 |
|
H25 |
C8 |
H26 |
107.348 |
H27 |
C9 |
H28 |
107.659 |
|
H27 |
C9 |
H29 |
107.659 |
H28 |
C9 |
H29 |
107.348 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.