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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
MP2=FULL/6-31G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.3584 |
|
0.3584 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2732 |
-0.4794 |
|
-0.4794 |
0.0000 |
1.2732 |
C3 |
0.0000 |
-1.2732 |
-0.4794 |
|
-0.4794 |
0.0000 |
-1.2732 |
C4 |
0.0000 |
2.5461 |
0.3585 |
|
0.3585 |
0.0000 |
2.5461 |
C5 |
0.0000 |
-2.5461 |
0.3585 |
|
0.3585 |
0.0000 |
-2.5461 |
C6 |
0.0000 |
3.8202 |
-0.4775 |
|
-0.4775 |
0.0000 |
3.8202 |
C7 |
0.0000 |
-3.8202 |
-0.4775 |
|
-0.4775 |
0.0000 |
-3.8202 |
C8 |
0.0000 |
5.0847 |
0.3713 |
|
0.3713 |
0.0000 |
5.0847 |
C9 |
0.0000 |
-5.0847 |
0.3713 |
|
0.3713 |
0.0000 |
-5.0847 |
H10 |
0.8751 |
0.0000 |
1.0141 |
|
1.0141 |
0.8751 |
0.0000 |
H11 |
-0.8751 |
0.0000 |
1.0141 |
|
1.0141 |
-0.8751 |
0.0000 |
H12 |
0.8751 |
1.2731 |
-1.1350 |
|
-1.1350 |
0.8751 |
1.2731 |
H13 |
-0.8751 |
1.2731 |
-1.1350 |
|
-1.1350 |
-0.8751 |
1.2731 |
H14 |
-0.8751 |
-1.2731 |
-1.1350 |
|
-1.1350 |
-0.8751 |
-1.2731 |
H15 |
0.8751 |
-1.2731 |
-1.1350 |
|
-1.1350 |
0.8751 |
-1.2731 |
H16 |
0.8749 |
2.5461 |
1.0145 |
|
1.0145 |
0.8749 |
2.5461 |
H17 |
-0.8749 |
2.5461 |
1.0145 |
|
1.0145 |
-0.8749 |
2.5461 |
H18 |
-0.8749 |
-2.5461 |
1.0145 |
|
1.0145 |
-0.8749 |
-2.5461 |
H19 |
0.8749 |
-2.5461 |
1.0145 |
|
1.0145 |
0.8749 |
-2.5461 |
H20 |
-0.8741 |
3.8178 |
-1.1322 |
|
-1.1322 |
-0.8741 |
3.8178 |
H21 |
0.8741 |
3.8178 |
-1.1322 |
|
-1.1322 |
0.8741 |
3.8178 |
H22 |
0.8741 |
-3.8178 |
-1.1322 |
|
-1.1322 |
0.8741 |
-3.8178 |
H23 |
-0.8741 |
-3.8178 |
-1.1322 |
|
-1.1322 |
-0.8741 |
-3.8178 |
H24 |
0.0000 |
5.9806 |
-0.2467 |
|
-0.2467 |
0.0000 |
5.9806 |
H25 |
-0.8796 |
5.1201 |
1.0124 |
|
1.0124 |
-0.8796 |
5.1201 |
H26 |
0.8796 |
5.1201 |
1.0124 |
|
1.0124 |
0.8796 |
5.1201 |
H27 |
0.0000 |
-5.9806 |
-0.2467 |
|
-0.2467 |
0.0000 |
-5.9806 |
H28 |
0.8796 |
-5.1201 |
1.0124 |
|
1.0124 |
0.8796 |
-5.1201 |
H29 |
-0.8796 |
-5.1201 |
1.0124 |
|
1.0124 |
-0.8796 |
-5.1201 |
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 |
|
1.5241 |
1.5241 |
2.5461 |
2.5461 |
3.9106 |
3.9106 |
5.0847 |
5.0847 |
1.0934 |
1.0934 |
2.1487 |
2.1487 |
2.1487 |
2.1487 |
2.7710 |
2.7710 |
2.7710 |
2.7710 |
4.1907 |
4.1907 |
4.1907 |
4.1907 |
6.0111 |
5.2361 |
5.2361 |
6.0111 |
5.2361 |
5.2361 |
C2 |
1.5241 |
| 2.5464 |
1.5239 |
3.9102 |
2.5470 |
5.0934 |
3.9052 |
6.4145 |
2.1488 |
2.1488 |
1.0934 |
1.0934 |
2.7712 |
2.7712 |
2.1488 |
2.1488 |
4.1934 |
4.1934 |
2.7686 |
2.7686 |
5.2066 |
5.2066 |
4.7131 |
4.2188 |
4.2188 |
7.2575 |
6.6237 |
6.6237 |
C3 |
1.5241 |
2.5464 |
| 3.9102 |
1.5239 |
5.0934 |
2.5470 |
6.4145 |
3.9052 |
2.1488 |
2.1488 |
2.7712 |
2.7712 |
1.0934 |
1.0934 |
4.1934 |
4.1934 |
2.1488 |
2.1488 |
5.2066 |
5.2066 |
2.7686 |
2.7686 |
7.2575 |
6.6237 |
6.6237 |
4.7131 |
4.2188 |
4.2188 |
C4 |
2.5461 |
1.5239 |
3.9102 |
| 5.0922 |
1.5238 |
6.4209 |
2.5386 |
7.6308 |
2.7709 |
2.7709 |
2.1487 |
2.1487 |
4.1932 |
4.1932 |
1.0935 |
1.0935 |
5.2083 |
5.2083 |
2.1456 |
2.1456 |
6.5944 |
6.5944 |
3.4874 |
2.7976 |
2.7976 |
8.5482 |
7.7442 |
7.7442 |
C5 |
2.5461 |
3.9102 |
1.5239 |
5.0922 |
| 6.4209 |
1.5238 |
7.6308 |
2.5386 |
2.7709 |
2.7709 |
4.1932 |
4.1932 |
2.1487 |
2.1487 |
5.2083 |
5.2083 |
1.0935 |
1.0935 |
6.5944 |
6.5944 |
2.1456 |
2.1456 |
8.5482 |
7.7442 |
7.7442 |
3.4874 |
2.7976 |
2.7976 |
C6 |
3.9106 |
2.5470 |
5.0934 |
1.5238 |
6.4209 |
| 7.6404 |
1.5229 |
8.9452 |
4.1933 |
4.1933 |
2.7723 |
2.7723 |
5.2096 |
5.2096 |
2.1481 |
2.1481 |
6.5970 |
6.5970 |
1.0921 |
1.0921 |
7.7157 |
7.7157 |
2.1727 |
2.1641 |
2.1641 |
9.8035 |
9.1062 |
9.1062 |
C7 |
3.9106 |
5.0934 |
2.5470 |
6.4209 |
1.5238 |
7.6404 |
| 8.9452 |
1.5229 |
4.1933 |
4.1933 |
5.2096 |
5.2096 |
2.7723 |
2.7723 |
6.5970 |
6.5970 |
2.1481 |
2.1481 |
7.7157 |
7.7157 |
1.0921 |
1.0921 |
9.8035 |
9.1062 |
9.1062 |
2.1727 |
2.1641 |
2.1641 |
C8 |
5.0847 |
3.9052 |
6.4145 |
2.5386 |
7.6308 |
1.5229 |
8.9452 |
| 10.1693 |
5.1993 |
5.1993 |
4.1908 |
4.1908 |
6.5921 |
6.5921 |
2.7611 |
2.7611 |
7.7077 |
7.7077 |
2.1516 |
2.1516 |
9.0708 |
9.0708 |
1.0884 |
1.0891 |
1.0891 |
11.0825 |
10.2627 |
10.2627 |
C9 |
5.0847 |
6.4145 |
3.9052 |
7.6308 |
2.5386 |
8.9452 |
1.5229 |
10.1693 |
| 5.1993 |
5.1993 |
6.5921 |
6.5921 |
4.1908 |
4.1908 |
7.7077 |
7.7077 |
2.7611 |
2.7611 |
9.0708 |
9.0708 |
2.1516 |
2.1516 |
11.0825 |
10.2627 |
10.2627 |
1.0884 |
1.0891 |
1.0891 |
H10 |
1.0934 |
2.1488 |
2.1488 |
2.7709 |
2.7709 |
4.1933 |
4.1933 |
5.1993 |
5.1993 |
| 1.7501 |
2.4979 |
3.0500 |
3.0500 |
2.4979 |
2.5461 |
3.0895 |
3.0895 |
2.5461 |
4.7161 |
4.3798 |
4.3798 |
4.7161 |
6.1744 |
5.4124 |
5.1201 |
6.1744 |
5.1201 |
5.4124 |
H11 |
1.0934 |
2.1488 |
2.1488 |
2.7709 |
2.7709 |
4.1933 |
4.1933 |
5.1993 |
5.1993 |
1.7501 |
| 3.0500 |
2.4979 |
2.4979 |
3.0500 |
3.0895 |
2.5461 |
2.5461 |
3.0895 |
4.3798 |
4.7161 |
4.7161 |
4.3798 |
6.1744 |
5.1201 |
5.4124 |
6.1744 |
5.4124 |
5.1201 |
H12 |
2.1487 |
1.0934 |
2.7712 |
2.1487 |
4.1932 |
2.7723 |
5.2096 |
4.1908 |
6.5921 |
2.4979 |
3.0500 |
| 1.7502 |
3.0897 |
2.5462 |
2.4981 |
3.0501 |
4.7190 |
4.3825 |
3.0879 |
2.5447 |
5.0909 |
5.3831 |
4.8698 |
4.7423 |
4.4058 |
7.3601 |
6.7443 |
6.9688 |
H13 |
2.1487 |
1.0934 |
2.7712 |
2.1487 |
4.1932 |
2.7723 |
5.2096 |
4.1908 |
6.5921 |
3.0500 |
2.4979 |
1.7502 |
| 2.5462 |
3.0897 |
3.0501 |
2.4981 |
4.3825 |
4.7190 |
2.5447 |
3.0879 |
5.3831 |
5.0909 |
4.8698 |
4.4058 |
4.7423 |
7.3601 |
6.9688 |
6.7443 |
H14 |
2.1487 |
2.7712 |
1.0934 |
4.1932 |
2.1487 |
5.2096 |
2.7723 |
6.5921 |
4.1908 |
3.0500 |
2.4979 |
3.0897 |
2.5462 |
| 1.7502 |
4.7190 |
4.3825 |
2.4981 |
3.0501 |
5.0909 |
5.3831 |
3.0879 |
2.5447 |
7.3601 |
6.7443 |
6.9688 |
4.8698 |
4.7423 |
4.4058 |
H15 |
2.1487 |
2.7712 |
1.0934 |
4.1932 |
2.1487 |
5.2096 |
2.7723 |
6.5921 |
4.1908 |
2.4979 |
3.0500 |
2.5462 |
3.0897 |
1.7502 |
| 4.3825 |
4.7190 |
3.0501 |
2.4981 |
5.3831 |
5.0909 |
2.5447 |
3.0879 |
7.3601 |
6.9688 |
6.7443 |
4.8698 |
4.4058 |
4.7423 |
H16 |
2.7710 |
2.1488 |
4.1934 |
1.0935 |
5.2083 |
2.1481 |
6.5970 |
2.7611 |
7.7077 |
2.5461 |
3.0895 |
2.4981 |
3.0501 |
4.7190 |
4.3825 |
| 1.7498 |
5.3845 |
5.0922 |
3.0470 |
2.4951 |
6.7163 |
6.9403 |
3.7619 |
3.1151 |
2.5740 |
8.6638 |
7.6662 |
7.8644 |
H17 |
2.7710 |
2.1488 |
4.1934 |
1.0935 |
5.2083 |
2.1481 |
6.5970 |
2.7611 |
7.7077 |
3.0895 |
2.5461 |
3.0501 |
2.4981 |
4.3825 |
4.7190 |
1.7498 |
| 5.0922 |
5.3845 |
2.4951 |
3.0470 |
6.9403 |
6.7163 |
3.7619 |
2.5740 |
3.1151 |
8.6638 |
7.8644 |
7.6662 |
H18 |
2.7710 |
4.1934 |
2.1488 |
5.2083 |
1.0935 |
6.5970 |
2.1481 |
7.7077 |
2.7611 |
3.0895 |
2.5461 |
4.7190 |
4.3825 |
2.4981 |
3.0501 |
5.3845 |
5.0922 |
| 1.7498 |
6.7163 |
6.9403 |
3.0470 |
2.4951 |
8.6638 |
7.6662 |
7.8644 |
3.7619 |
3.1151 |
2.5740 |
H19 |
2.7710 |
4.1934 |
2.1488 |
5.2083 |
1.0935 |
6.5970 |
2.1481 |
7.7077 |
2.7611 |
2.5461 |
3.0895 |
4.3825 |
4.7190 |
3.0501 |
2.4981 |
5.0922 |
5.3845 |
1.7498 |
| 6.9403 |
6.7163 |
2.4951 |
3.0470 |
8.6638 |
7.8644 |
7.6662 |
3.7619 |
2.5740 |
3.1151 |
H20 |
4.1907 |
2.7686 |
5.2066 |
2.1456 |
6.5944 |
1.0921 |
7.7157 |
2.1516 |
9.0708 |
4.7161 |
4.3798 |
3.0879 |
2.5447 |
5.0909 |
5.3831 |
3.0470 |
2.4951 |
6.7163 |
6.9403 |
| 1.7481 |
7.8332 |
7.6357 |
2.4951 |
2.5091 |
3.0612 |
9.8771 |
9.3575 |
9.1917 |
H21 |
4.1907 |
2.7686 |
5.2066 |
2.1456 |
6.5944 |
1.0921 |
7.7157 |
2.1516 |
9.0708 |
4.3798 |
4.7161 |
2.5447 |
3.0879 |
5.3831 |
5.0909 |
2.4951 |
3.0470 |
6.9403 |
6.7163 |
1.7481 |
| 7.6357 |
7.8332 |
2.4951 |
3.0612 |
2.5091 |
9.8771 |
9.1917 |
9.3575 |
H22 |
4.1907 |
5.2066 |
2.7686 |
6.5944 |
2.1456 |
7.7157 |
1.0921 |
9.0708 |
2.1516 |
4.3798 |
4.7161 |
5.0909 |
5.3831 |
3.0879 |
2.5447 |
6.7163 |
6.9403 |
3.0470 |
2.4951 |
7.8332 |
7.6357 |
| 1.7481 |
9.8771 |
9.3575 |
9.1917 |
2.4951 |
2.5091 |
3.0612 |
H23 |
4.1907 |
5.2066 |
2.7686 |
6.5944 |
2.1456 |
7.7157 |
1.0921 |
9.0708 |
2.1516 |
4.7161 |
4.3798 |
5.3831 |
5.0909 |
2.5447 |
3.0879 |
6.9403 |
6.7163 |
2.4951 |
3.0470 |
7.6357 |
7.8332 |
1.7481 |
| 9.8771 |
9.1917 |
9.3575 |
2.4951 |
3.0612 |
2.5091 |
H24 |
6.0111 |
4.7131 |
7.2575 |
3.4874 |
8.5482 |
2.1727 |
9.8035 |
1.0884 |
11.0825 |
6.1744 |
6.1744 |
4.8698 |
4.8698 |
7.3601 |
7.3601 |
3.7619 |
3.7619 |
8.6638 |
8.6638 |
2.4951 |
2.4951 |
9.8771 |
9.8771 |
| 1.7606 |
1.7606 |
11.9612 |
11.2065 |
11.2065 |
H25 |
5.2361 |
4.2188 |
6.6237 |
2.7976 |
7.7442 |
2.1641 |
9.1062 |
1.0891 |
10.2627 |
5.4124 |
5.1201 |
4.7423 |
4.4058 |
6.7443 |
6.9688 |
3.1151 |
2.5740 |
7.6662 |
7.8644 |
2.5091 |
3.0612 |
9.3575 |
9.1917 |
1.7606 |
| 1.7592 |
11.2065 |
10.3902 |
10.2402 |
H26 |
5.2361 |
4.2188 |
6.6237 |
2.7976 |
7.7442 |
2.1641 |
9.1062 |
1.0891 |
10.2627 |
5.1201 |
5.4124 |
4.4058 |
4.7423 |
6.9688 |
6.7443 |
2.5740 |
3.1151 |
7.8644 |
7.6662 |
3.0612 |
2.5091 |
9.1917 |
9.3575 |
1.7606 |
1.7592 |
| 11.2065 |
10.2402 |
10.3902 |
H27 |
6.0111 |
7.2575 |
4.7131 |
8.5482 |
3.4874 |
9.8035 |
2.1727 |
11.0825 |
1.0884 |
6.1744 |
6.1744 |
7.3601 |
7.3601 |
4.8698 |
4.8698 |
8.6638 |
8.6638 |
3.7619 |
3.7619 |
9.8771 |
9.8771 |
2.4951 |
2.4951 |
11.9612 |
11.2065 |
11.2065 |
| 1.7606 |
1.7606 |
H28 |
5.2361 |
6.6237 |
4.2188 |
7.7442 |
2.7976 |
9.1062 |
2.1641 |
10.2627 |
1.0891 |
5.1201 |
5.4124 |
6.7443 |
6.9688 |
4.7423 |
4.4058 |
7.6662 |
7.8644 |
3.1151 |
2.5740 |
9.3575 |
9.1917 |
2.5091 |
3.0612 |
11.2065 |
10.3902 |
10.2402 |
1.7606 |
| 1.7592 |
H29 |
5.2361 |
6.6237 |
4.2188 |
7.7442 |
2.7976 |
9.1062 |
2.1641 |
10.2627 |
1.0891 |
5.4124 |
5.1201 |
6.9688 |
6.7443 |
4.4058 |
4.7423 |
7.8644 |
7.6662 |
2.5740 |
3.1151 |
9.1917 |
9.3575 |
3.0612 |
2.5091 |
11.2065 |
10.2402 |
10.3902 |
1.7606 |
1.7592 |
|
Maximum atom distance is 11.9612Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
113.298 |
|
C1 |
C3 |
C5 |
113.298 |
C2 |
C1 |
C3 |
113.307 |
|
C2 |
C4 |
C6 |
113.374 |
C3 |
C5 |
C7 |
113.374 |
|
C4 |
C6 |
C8 |
112.859 |
C5 |
C7 |
C9 |
112.859 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H12 |
109.240 |
|
C1 |
C2 |
H13 |
109.240 |
C1 |
C3 |
H14 |
109.240 |
|
C1 |
C3 |
H15 |
109.240 |
C2 |
C1 |
H10 |
109.245 |
|
C2 |
C1 |
H11 |
109.245 |
C2 |
C4 |
H16 |
109.258 |
|
C2 |
C4 |
H17 |
109.258 |
C3 |
C1 |
H10 |
109.245 |
|
C3 |
C1 |
H11 |
109.245 |
C3 |
C5 |
H18 |
109.258 |
|
C3 |
C5 |
H19 |
109.258 |
C4 |
C2 |
H12 |
109.254 |
|
C4 |
C2 |
H13 |
109.254 |
C4 |
C6 |
H20 |
109.093 |
|
C4 |
C6 |
H21 |
109.093 |
C5 |
C3 |
H14 |
109.254 |
|
C5 |
C3 |
H15 |
109.254 |
C5 |
C7 |
H22 |
109.093 |
|
C5 |
C7 |
H23 |
109.093 |
C6 |
C4 |
H16 |
109.212 |
|
C6 |
C4 |
H17 |
109.212 |
C6 |
C8 |
H24 |
111.533 |
|
C6 |
C8 |
H25 |
110.801 |
C6 |
C8 |
H26 |
110.801 |
|
C7 |
C5 |
H14 |
96.547 |
C7 |
C5 |
H15 |
96.547 |
|
C7 |
C9 |
H27 |
111.533 |
C7 |
C9 |
H28 |
110.801 |
|
C7 |
C9 |
H29 |
110.801 |
C8 |
C6 |
H20 |
109.628 |
|
C8 |
C6 |
H21 |
109.628 |
C9 |
C7 |
H22 |
109.628 |
|
C9 |
C7 |
H23 |
109.628 |
H10 |
C1 |
H11 |
106.316 |
|
H12 |
C2 |
H13 |
106.319 |
H14 |
C3 |
H15 |
106.319 |
|
H16 |
C4 |
H17 |
106.282 |
H18 |
C5 |
H19 |
106.282 |
|
H20 |
C6 |
H21 |
106.326 |
H22 |
C7 |
H23 |
106.326 |
|
H24 |
C8 |
H25 |
107.908 |
H24 |
C8 |
H26 |
107.908 |
|
H25 |
C8 |
H26 |
107.739 |
H27 |
C9 |
H28 |
107.908 |
|
H27 |
C9 |
H29 |
107.908 |
H28 |
C9 |
H29 |
107.739 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.