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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
SVWN/6-31+G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.3502 |
|
0.3502 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2659 |
-0.4763 |
|
-0.4763 |
0.0000 |
1.2659 |
C3 |
0.0000 |
-1.2659 |
-0.4763 |
|
-0.4763 |
0.0000 |
-1.2659 |
C4 |
0.0000 |
2.5309 |
0.3515 |
|
0.3515 |
0.0000 |
2.5309 |
C5 |
0.0000 |
-2.5309 |
0.3515 |
|
0.3515 |
0.0000 |
-2.5309 |
C6 |
0.0000 |
3.7988 |
-0.4733 |
|
-0.4733 |
0.0000 |
3.7988 |
C7 |
0.0000 |
-3.7988 |
-0.4733 |
|
-0.4733 |
0.0000 |
-3.7988 |
C8 |
0.0000 |
5.0520 |
0.3726 |
|
0.3726 |
0.0000 |
5.0520 |
C9 |
0.0000 |
-5.0520 |
0.3726 |
|
0.3726 |
0.0000 |
-5.0520 |
H10 |
0.8839 |
0.0000 |
1.0216 |
|
1.0216 |
0.8839 |
0.0000 |
H11 |
-0.8839 |
0.0000 |
1.0216 |
|
1.0216 |
-0.8839 |
0.0000 |
H12 |
0.8840 |
1.2662 |
-1.1474 |
|
-1.1474 |
0.8840 |
1.2662 |
H13 |
-0.8840 |
1.2662 |
-1.1474 |
|
-1.1474 |
-0.8840 |
1.2662 |
H14 |
-0.8840 |
-1.2662 |
-1.1474 |
|
-1.1474 |
-0.8840 |
-1.2662 |
H15 |
0.8840 |
-1.2662 |
-1.1474 |
|
-1.1474 |
0.8840 |
-1.2662 |
H16 |
0.8838 |
2.5311 |
1.0230 |
|
1.0230 |
0.8838 |
2.5311 |
H17 |
-0.8838 |
2.5311 |
1.0230 |
|
1.0230 |
-0.8838 |
2.5311 |
H18 |
-0.8838 |
-2.5311 |
1.0230 |
|
1.0230 |
-0.8838 |
-2.5311 |
H19 |
0.8838 |
-2.5311 |
1.0230 |
|
1.0230 |
0.8838 |
-2.5311 |
H20 |
-0.8831 |
3.7941 |
-1.1429 |
|
-1.1429 |
-0.8831 |
3.7941 |
H21 |
0.8831 |
3.7941 |
-1.1429 |
|
-1.1429 |
0.8831 |
3.7941 |
H22 |
0.8831 |
-3.7941 |
-1.1429 |
|
-1.1429 |
0.8831 |
-3.7941 |
H23 |
-0.8831 |
-3.7941 |
-1.1429 |
|
-1.1429 |
-0.8831 |
-3.7941 |
H24 |
0.0000 |
5.9691 |
-0.2400 |
|
-0.2400 |
0.0000 |
5.9691 |
H25 |
-0.8892 |
5.0875 |
1.0276 |
|
1.0276 |
-0.8892 |
5.0875 |
H26 |
0.8892 |
5.0875 |
1.0276 |
|
1.0276 |
0.8892 |
5.0875 |
H27 |
0.0000 |
-5.9691 |
-0.2400 |
|
-0.2400 |
0.0000 |
-5.9691 |
H28 |
0.8892 |
-5.0875 |
1.0276 |
|
1.0276 |
0.8892 |
-5.0875 |
H29 |
-0.8892 |
-5.0875 |
1.0276 |
|
1.0276 |
-0.8892 |
-5.0875 |
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 |
|
1.5118 |
1.5118 |
2.5309 |
2.5309 |
3.8871 |
3.8871 |
5.0521 |
5.0521 |
1.1099 |
1.1099 |
2.1512 |
2.1512 |
2.1512 |
2.1512 |
2.7641 |
2.7641 |
2.7641 |
2.7641 |
4.1718 |
4.1718 |
4.1718 |
4.1718 |
5.9982 |
5.2088 |
5.2088 |
5.9982 |
5.2088 |
5.2088 |
C2 |
1.5118 |
| 2.5318 |
1.5118 |
3.8860 |
2.5329 |
5.0647 |
3.8801 |
6.3747 |
2.1511 |
2.1511 |
1.1099 |
1.1099 |
2.7647 |
2.7647 |
2.1517 |
2.1517 |
4.1769 |
4.1769 |
2.7597 |
2.7597 |
5.1795 |
5.1795 |
4.7091 |
4.2020 |
4.2020 |
7.2388 |
6.5892 |
6.5892 |
C3 |
1.5118 |
2.5318 |
| 3.8860 |
1.5118 |
5.0647 |
2.5329 |
6.3747 |
3.8801 |
2.1511 |
2.1511 |
2.7647 |
2.7647 |
1.1099 |
1.1099 |
4.1769 |
4.1769 |
2.1517 |
2.1517 |
5.1795 |
5.1795 |
2.7597 |
2.7597 |
7.2388 |
6.5892 |
6.5892 |
4.7091 |
4.2020 |
4.2020 |
C4 |
2.5309 |
1.5118 |
3.8860 |
| 5.0619 |
1.5126 |
6.3833 |
2.5212 |
7.5830 |
2.7633 |
2.7633 |
2.1512 |
2.1512 |
4.1769 |
4.1769 |
1.1100 |
1.1100 |
5.1823 |
5.1823 |
2.1467 |
2.1467 |
6.5588 |
6.5588 |
3.4886 |
2.7899 |
2.7899 |
8.5206 |
7.6999 |
7.6999 |
C5 |
2.5309 |
3.8860 |
1.5118 |
5.0619 |
| 6.3833 |
1.5126 |
7.5830 |
2.5212 |
2.7633 |
2.7633 |
4.1769 |
4.1769 |
2.1512 |
2.1512 |
5.1823 |
5.1823 |
1.1100 |
1.1100 |
6.5588 |
6.5588 |
2.1467 |
2.1467 |
8.5206 |
7.6999 |
7.6999 |
3.4886 |
2.7899 |
2.7899 |
C6 |
3.8871 |
2.5329 |
5.0647 |
1.5126 |
6.3833 |
| 7.5977 |
1.5120 |
8.8912 |
4.1770 |
4.1770 |
2.7659 |
2.7659 |
5.1856 |
5.1856 |
2.1511 |
2.1511 |
6.5642 |
6.5642 |
1.1082 |
1.1082 |
7.6733 |
7.6733 |
2.1828 |
2.1688 |
2.1688 |
9.7707 |
9.0559 |
9.0559 |
C7 |
3.8871 |
5.0647 |
2.5329 |
6.3833 |
1.5126 |
7.5977 |
| 8.8912 |
1.5120 |
4.1770 |
4.1770 |
5.1856 |
5.1856 |
2.7659 |
2.7659 |
6.5642 |
6.5642 |
2.1511 |
2.1511 |
7.6733 |
7.6733 |
1.1082 |
1.1082 |
9.7707 |
9.0559 |
9.0559 |
2.1828 |
2.1688 |
2.1688 |
C8 |
5.0521 |
3.8801 |
6.3747 |
2.5212 |
7.5830 |
1.5120 |
8.8912 |
| 10.1040 |
5.1696 |
5.1696 |
4.1742 |
4.1742 |
6.5583 |
6.5583 |
2.7494 |
2.7494 |
7.6621 |
7.6621 |
2.1585 |
2.1585 |
9.0183 |
9.0183 |
1.1029 |
1.1049 |
1.1049 |
11.0381 |
10.1995 |
10.1995 |
C9 |
5.0521 |
6.3747 |
3.8801 |
7.5830 |
2.5212 |
8.8912 |
1.5120 |
10.1040 |
| 5.1696 |
5.1696 |
6.5583 |
6.5583 |
4.1742 |
4.1742 |
7.6621 |
7.6621 |
2.7494 |
2.7494 |
9.0183 |
9.0183 |
2.1585 |
2.1585 |
11.0381 |
10.1995 |
10.1995 |
1.1029 |
1.1049 |
1.1049 |
H10 |
1.1099 |
2.1511 |
2.1511 |
2.7633 |
2.7633 |
4.1770 |
4.1770 |
5.1696 |
5.1696 |
| 1.7677 |
2.5115 |
3.0713 |
3.0713 |
2.5115 |
2.5311 |
3.0873 |
3.0873 |
2.5311 |
4.7119 |
4.3680 |
4.3680 |
4.7119 |
6.1646 |
5.3876 |
5.0875 |
6.1646 |
5.0875 |
5.3876 |
H11 |
1.1099 |
2.1511 |
2.1511 |
2.7633 |
2.7633 |
4.1770 |
4.1770 |
5.1696 |
5.1696 |
1.7677 |
| 3.0713 |
2.5115 |
2.5115 |
3.0713 |
3.0873 |
2.5311 |
2.5311 |
3.0873 |
4.3680 |
4.7119 |
4.7119 |
4.3680 |
6.1646 |
5.0875 |
5.3876 |
6.1646 |
5.3876 |
5.0875 |
H12 |
2.1512 |
1.1099 |
2.7647 |
2.1512 |
4.1769 |
2.7659 |
5.1856 |
4.1742 |
6.5583 |
2.5115 |
3.0713 |
| 1.7680 |
3.0885 |
2.5324 |
2.5121 |
3.0718 |
4.7176 |
4.3738 |
3.0843 |
2.5279 |
5.0603 |
5.3599 |
4.8705 |
4.7409 |
4.3969 |
7.3454 |
6.7156 |
6.9458 |
H13 |
2.1512 |
1.1099 |
2.7647 |
2.1512 |
4.1769 |
2.7659 |
5.1856 |
4.1742 |
6.5583 |
3.0713 |
2.5115 |
1.7680 |
| 2.5324 |
3.0885 |
3.0718 |
2.5121 |
4.3738 |
4.7176 |
2.5279 |
3.0843 |
5.3599 |
5.0603 |
4.8705 |
4.3969 |
4.7409 |
7.3454 |
6.9458 |
6.7156 |
H14 |
2.1512 |
2.7647 |
1.1099 |
4.1769 |
2.1512 |
5.1856 |
2.7659 |
6.5583 |
4.1742 |
3.0713 |
2.5115 |
3.0885 |
2.5324 |
| 1.7680 |
4.7176 |
4.3738 |
2.5121 |
3.0718 |
5.0603 |
5.3599 |
3.0843 |
2.5279 |
7.3454 |
6.7156 |
6.9458 |
4.8705 |
4.7409 |
4.3969 |
H15 |
2.1512 |
2.7647 |
1.1099 |
4.1769 |
2.1512 |
5.1856 |
2.7659 |
6.5583 |
4.1742 |
2.5115 |
3.0713 |
2.5324 |
3.0885 |
1.7680 |
| 4.3738 |
4.7176 |
3.0718 |
2.5121 |
5.3599 |
5.0603 |
2.5279 |
3.0843 |
7.3454 |
6.9458 |
6.7156 |
4.8705 |
4.3969 |
4.7409 |
H16 |
2.7641 |
2.1517 |
4.1769 |
1.1100 |
5.1823 |
2.1511 |
6.5642 |
2.7494 |
7.6621 |
2.5311 |
3.0873 |
2.5121 |
3.0718 |
4.7176 |
4.3738 |
| 1.7677 |
5.3620 |
5.0622 |
3.0673 |
2.5072 |
6.6857 |
6.9153 |
3.7678 |
3.1110 |
2.5564 |
8.6389 |
7.6186 |
7.8222 |
H17 |
2.7641 |
2.1517 |
4.1769 |
1.1100 |
5.1823 |
2.1511 |
6.5642 |
2.7494 |
7.6621 |
3.0873 |
2.5311 |
3.0718 |
2.5121 |
4.3738 |
4.7176 |
1.7677 |
| 5.0622 |
5.3620 |
2.5072 |
3.0673 |
6.9153 |
6.6857 |
3.7678 |
2.5564 |
3.1110 |
8.6389 |
7.8222 |
7.6186 |
H18 |
2.7641 |
4.1769 |
2.1517 |
5.1823 |
1.1100 |
6.5642 |
2.1511 |
7.6621 |
2.7494 |
3.0873 |
2.5311 |
4.7176 |
4.3738 |
2.5121 |
3.0718 |
5.3620 |
5.0622 |
| 1.7677 |
6.6857 |
6.9153 |
3.0673 |
2.5072 |
8.6389 |
7.6186 |
7.8222 |
3.7678 |
3.1110 |
2.5564 |
H19 |
2.7641 |
4.1769 |
2.1517 |
5.1823 |
1.1100 |
6.5642 |
2.1511 |
7.6621 |
2.7494 |
2.5311 |
3.0873 |
4.3738 |
4.7176 |
3.0718 |
2.5121 |
5.0622 |
5.3620 |
1.7677 |
| 6.9153 |
6.6857 |
2.5072 |
3.0673 |
8.6389 |
7.8222 |
7.6186 |
3.7678 |
2.5564 |
3.1110 |
H20 |
4.1718 |
2.7597 |
5.1795 |
2.1467 |
6.5588 |
1.1082 |
7.6733 |
2.1585 |
9.0183 |
4.7119 |
4.3680 |
3.0843 |
2.5279 |
5.0603 |
5.3599 |
3.0673 |
2.5072 |
6.6857 |
6.9153 |
| 1.7662 |
7.7909 |
7.5881 |
2.5151 |
2.5266 |
3.0862 |
9.8445 |
9.3131 |
9.1429 |
H21 |
4.1718 |
2.7597 |
5.1795 |
2.1467 |
6.5588 |
1.1082 |
7.6733 |
2.1585 |
9.0183 |
4.3680 |
4.7119 |
2.5279 |
3.0843 |
5.3599 |
5.0603 |
2.5072 |
3.0673 |
6.9153 |
6.6857 |
1.7662 |
| 7.5881 |
7.7909 |
2.5151 |
3.0862 |
2.5266 |
9.8445 |
9.1429 |
9.3131 |
H22 |
4.1718 |
5.1795 |
2.7597 |
6.5588 |
2.1467 |
7.6733 |
1.1082 |
9.0183 |
2.1585 |
4.3680 |
4.7119 |
5.0603 |
5.3599 |
3.0843 |
2.5279 |
6.6857 |
6.9153 |
3.0673 |
2.5072 |
7.7909 |
7.5881 |
| 1.7662 |
9.8445 |
9.3131 |
9.1429 |
2.5151 |
2.5266 |
3.0862 |
H23 |
4.1718 |
5.1795 |
2.7597 |
6.5588 |
2.1467 |
7.6733 |
1.1082 |
9.0183 |
2.1585 |
4.7119 |
4.3680 |
5.3599 |
5.0603 |
2.5279 |
3.0843 |
6.9153 |
6.6857 |
2.5072 |
3.0673 |
7.5881 |
7.7909 |
1.7662 |
| 9.8445 |
9.1429 |
9.3131 |
2.5151 |
3.0862 |
2.5266 |
H24 |
5.9982 |
4.7091 |
7.2388 |
3.4886 |
8.5206 |
2.1828 |
9.7707 |
1.1029 |
11.0381 |
6.1646 |
6.1646 |
4.8705 |
4.8705 |
7.3454 |
7.3454 |
3.7678 |
3.7678 |
8.6389 |
8.6389 |
2.5151 |
2.5151 |
9.8445 |
9.8445 |
| 1.7817 |
1.7817 |
11.9382 |
11.1644 |
11.1644 |
H25 |
5.2088 |
4.2020 |
6.5892 |
2.7899 |
7.6999 |
2.1688 |
9.0559 |
1.1049 |
10.1995 |
5.3876 |
5.0875 |
4.7409 |
4.3969 |
6.7156 |
6.9458 |
3.1110 |
2.5564 |
7.6186 |
7.8222 |
2.5266 |
3.0862 |
9.3131 |
9.1429 |
1.7817 |
| 1.7783 |
11.1644 |
10.3292 |
10.1749 |
H26 |
5.2088 |
4.2020 |
6.5892 |
2.7899 |
7.6999 |
2.1688 |
9.0559 |
1.1049 |
10.1995 |
5.0875 |
5.3876 |
4.3969 |
4.7409 |
6.9458 |
6.7156 |
2.5564 |
3.1110 |
7.8222 |
7.6186 |
3.0862 |
2.5266 |
9.1429 |
9.3131 |
1.7817 |
1.7783 |
| 11.1644 |
10.1749 |
10.3292 |
H27 |
5.9982 |
7.2388 |
4.7091 |
8.5206 |
3.4886 |
9.7707 |
2.1828 |
11.0381 |
1.1029 |
6.1646 |
6.1646 |
7.3454 |
7.3454 |
4.8705 |
4.8705 |
8.6389 |
8.6389 |
3.7678 |
3.7678 |
9.8445 |
9.8445 |
2.5151 |
2.5151 |
11.9382 |
11.1644 |
11.1644 |
| 1.7817 |
1.7817 |
H28 |
5.2088 |
6.5892 |
4.2020 |
7.6999 |
2.7899 |
9.0559 |
2.1688 |
10.1995 |
1.1049 |
5.0875 |
5.3876 |
6.7156 |
6.9458 |
4.7409 |
4.3969 |
7.6186 |
7.8222 |
3.1110 |
2.5564 |
9.3131 |
9.1429 |
2.5266 |
3.0862 |
11.1644 |
10.3292 |
10.1749 |
1.7817 |
| 1.7783 |
H29 |
5.2088 |
6.5892 |
4.2020 |
7.6999 |
2.7899 |
9.0559 |
2.1688 |
10.1995 |
1.1049 |
5.3876 |
5.0875 |
6.9458 |
6.7156 |
4.3969 |
4.7409 |
7.8222 |
7.6186 |
2.5564 |
3.1110 |
9.1429 |
9.3131 |
3.0862 |
2.5266 |
11.1644 |
10.1749 |
10.3292 |
1.7817 |
1.7783 |
|
Maximum atom distance is 11.9382Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
113.663 |
|
C1 |
C3 |
C5 |
113.663 |
C2 |
C1 |
C3 |
113.719 |
|
C2 |
C4 |
C6 |
113.759 |
C3 |
C5 |
C7 |
113.759 |
|
C4 |
C6 |
C8 |
112.934 |
C5 |
C7 |
C9 |
112.934 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H12 |
109.317 |
|
C1 |
C2 |
H13 |
109.317 |
C1 |
C3 |
H14 |
109.317 |
|
C1 |
C3 |
H15 |
109.317 |
C2 |
C1 |
H10 |
109.310 |
|
C2 |
C1 |
H11 |
109.310 |
C2 |
C4 |
H16 |
109.352 |
|
C2 |
C4 |
H17 |
109.352 |
C3 |
C1 |
H10 |
109.310 |
|
C3 |
C1 |
H11 |
109.310 |
C3 |
C5 |
H18 |
109.352 |
|
C3 |
C5 |
H19 |
109.352 |
C4 |
C2 |
H12 |
109.319 |
|
C4 |
C2 |
H13 |
109.319 |
C4 |
C6 |
H20 |
109.016 |
|
C4 |
C6 |
H21 |
109.016 |
C5 |
C3 |
H14 |
109.319 |
|
C5 |
C3 |
H15 |
109.319 |
C5 |
C7 |
H22 |
109.016 |
|
C5 |
C7 |
H23 |
109.016 |
C6 |
C4 |
H16 |
109.255 |
|
C6 |
C4 |
H17 |
109.255 |
C6 |
C8 |
H24 |
112.235 |
|
C6 |
C8 |
H25 |
110.992 |
C6 |
C8 |
H26 |
110.992 |
|
C7 |
C5 |
H14 |
96.482 |
C7 |
C5 |
H15 |
96.482 |
|
C7 |
C9 |
H27 |
112.235 |
C7 |
C9 |
H28 |
110.992 |
|
C7 |
C9 |
H29 |
110.992 |
C8 |
C6 |
H20 |
109.975 |
|
C8 |
C6 |
H21 |
109.975 |
C9 |
C7 |
H22 |
109.975 |
|
C9 |
C7 |
H23 |
109.975 |
H10 |
C1 |
H11 |
105.563 |
|
H12 |
C2 |
H13 |
105.590 |
H14 |
C3 |
H15 |
105.590 |
|
H16 |
C4 |
H17 |
105.542 |
H18 |
C5 |
H19 |
105.542 |
|
H20 |
C6 |
H21 |
105.660 |
H22 |
C7 |
H23 |
105.660 |
|
H24 |
C8 |
H25 |
107.613 |
H24 |
C8 |
H26 |
107.613 |
|
H25 |
C8 |
H26 |
107.171 |
H27 |
C9 |
H28 |
107.613 |
|
H27 |
C9 |
H29 |
107.613 |
H28 |
C9 |
H29 |
107.171 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.