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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
CID/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 |
0.3598 |
|
0.3598 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2723 |
-0.4779 |
|
-0.4779 |
0.0000 |
1.2723 |
| C3 |
0.0000 |
-1.2723 |
-0.4779 |
|
-0.4779 |
0.0000 |
-1.2723 |
| C4 |
0.0000 |
2.5446 |
0.3597 |
|
0.3597 |
0.0000 |
2.5446 |
| C5 |
0.0000 |
-2.5446 |
0.3597 |
|
0.3597 |
0.0000 |
-2.5446 |
| C6 |
0.0000 |
3.8177 |
-0.4771 |
|
-0.4771 |
0.0000 |
3.8177 |
| C7 |
0.0000 |
-3.8177 |
-0.4771 |
|
-0.4771 |
0.0000 |
-3.8177 |
| C8 |
0.0000 |
5.0838 |
0.3685 |
|
0.3685 |
0.0000 |
5.0838 |
| C9 |
0.0000 |
-5.0838 |
0.3685 |
|
0.3685 |
0.0000 |
-5.0838 |
| H10 |
0.8722 |
0.0000 |
1.0154 |
|
1.0154 |
0.8722 |
-0.0000 |
| H11 |
-0.8722 |
0.0000 |
1.0154 |
|
1.0154 |
-0.8722 |
0.0000 |
| H12 |
0.8722 |
1.2723 |
-1.1335 |
|
-1.1335 |
0.8722 |
1.2723 |
| H13 |
-0.8722 |
1.2723 |
-1.1335 |
|
-1.1335 |
-0.8722 |
1.2723 |
| H14 |
-0.8722 |
-1.2723 |
-1.1335 |
|
-1.1335 |
-0.8722 |
-1.2723 |
| H15 |
0.8722 |
-1.2723 |
-1.1335 |
|
-1.1335 |
0.8722 |
-1.2723 |
| H16 |
0.8722 |
2.5454 |
1.0154 |
|
1.0154 |
0.8722 |
2.5454 |
| H17 |
-0.8722 |
2.5454 |
1.0154 |
|
1.0154 |
-0.8722 |
2.5454 |
| H18 |
-0.8722 |
-2.5454 |
1.0154 |
|
1.0154 |
-0.8722 |
-2.5454 |
| H19 |
0.8722 |
-2.5454 |
1.0154 |
|
1.0154 |
0.8722 |
-2.5454 |
| H20 |
-0.8718 |
3.8174 |
-1.1317 |
|
-1.1317 |
-0.8718 |
3.8174 |
| H21 |
0.8718 |
3.8174 |
-1.1317 |
|
-1.1317 |
0.8718 |
3.8174 |
| H22 |
0.8718 |
-3.8174 |
-1.1317 |
|
-1.1317 |
0.8718 |
-3.8174 |
| H23 |
-0.8718 |
-3.8174 |
-1.1317 |
|
-1.1317 |
-0.8718 |
-3.8174 |
| H24 |
0.0000 |
5.9762 |
-0.2529 |
|
-0.2529 |
0.0000 |
5.9762 |
| H25 |
-0.8784 |
5.1254 |
1.0094 |
|
1.0094 |
-0.8784 |
5.1254 |
| H26 |
0.8784 |
5.1254 |
1.0094 |
|
1.0094 |
0.8784 |
5.1254 |
| H27 |
0.0000 |
-5.9762 |
-0.2529 |
|
-0.2529 |
0.0000 |
-5.9762 |
| H28 |
0.8784 |
-5.1254 |
1.0094 |
|
1.0094 |
0.8784 |
-5.1254 |
| H29 |
-0.8784 |
-5.1254 |
1.0094 |
|
1.0094 |
-0.8784 |
-5.1254 |
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 |
|
1.5234 |
1.5234 |
2.5446 |
2.5446 |
3.9083 |
3.9083 |
5.0838 |
5.0838 |
1.0911 |
1.0911 |
2.1470 |
2.1470 |
2.1470 |
2.1470 |
2.7694 |
2.7694 |
2.7694 |
2.7694 |
4.1901 |
4.1901 |
4.1901 |
4.1901 |
6.0075 |
5.2406 |
5.2406 |
6.0075 |
5.2406 |
5.2406 |
| C2 |
1.5234 |
| 2.5447 |
1.5233 |
3.9078 |
2.5453 |
5.0900 |
3.9043 |
6.4122 |
2.1470 |
2.1470 |
1.0911 |
1.0911 |
2.7687 |
2.7687 |
2.1474 |
2.1474 |
4.1912 |
4.1912 |
2.7685 |
2.7685 |
5.2051 |
5.2051 |
4.7092 |
4.2226 |
4.2226 |
7.2520 |
6.6268 |
6.6268 |
| C3 |
1.5234 |
2.5447 |
| 3.9078 |
1.5233 |
5.0900 |
2.5453 |
6.4122 |
3.9043 |
2.1470 |
2.1470 |
2.7687 |
2.7687 |
1.0911 |
1.0911 |
4.1912 |
4.1912 |
2.1474 |
2.1474 |
5.2051 |
5.2051 |
2.7685 |
2.7685 |
7.2520 |
6.6268 |
6.6268 |
4.7092 |
4.2226 |
4.2226 |
| C4 |
2.5446 |
1.5233 |
3.9078 |
| 5.0892 |
1.5234 |
6.4171 |
2.5392 |
7.6284 |
2.7687 |
2.7687 |
2.1469 |
2.1469 |
4.1904 |
4.1904 |
1.0912 |
1.0912 |
5.2057 |
5.2057 |
2.1457 |
2.1457 |
6.5924 |
6.5924 |
3.4858 |
2.8025 |
2.8025 |
8.5428 |
7.7475 |
7.7475 |
| C5 |
2.5446 |
3.9078 |
1.5233 |
5.0892 |
| 6.4171 |
1.5234 |
7.6284 |
2.5392 |
2.7687 |
2.7687 |
4.1904 |
4.1904 |
2.1469 |
2.1469 |
5.2057 |
5.2057 |
1.0912 |
1.0912 |
6.5924 |
6.5924 |
2.1457 |
2.1457 |
8.5428 |
7.7475 |
7.7475 |
3.4858 |
2.8025 |
2.8025 |
| C6 |
3.9083 |
2.5453 |
5.0900 |
1.5234 |
6.4171 |
| 7.6353 |
1.5225 |
8.9415 |
4.1908 |
4.1908 |
2.7696 |
2.7696 |
5.2057 |
5.2057 |
2.1463 |
2.1463 |
6.5937 |
6.5937 |
1.0902 |
1.0902 |
7.7125 |
7.7125 |
2.1701 |
2.1660 |
2.1660 |
9.7964 |
9.1082 |
9.1082 |
| C7 |
3.9083 |
5.0900 |
2.5453 |
6.4171 |
1.5234 |
7.6353 |
| 8.9415 |
1.5225 |
4.1908 |
4.1908 |
5.2057 |
5.2057 |
2.7696 |
2.7696 |
6.5937 |
6.5937 |
2.1463 |
2.1463 |
7.7125 |
7.7125 |
1.0902 |
1.0902 |
9.7964 |
9.1082 |
9.1082 |
2.1701 |
2.1660 |
2.1660 |
| C8 |
5.0838 |
3.9043 |
6.4122 |
2.5392 |
7.6284 |
1.5225 |
8.9415 |
| 10.1675 |
5.1985 |
5.1985 |
4.1885 |
4.1885 |
6.5891 |
6.5891 |
2.7609 |
2.7609 |
7.7061 |
7.7061 |
2.1481 |
2.1481 |
9.0687 |
9.0687 |
1.0875 |
1.0882 |
1.0882 |
11.0774 |
10.2669 |
10.2669 |
| C9 |
5.0838 |
6.4122 |
3.9043 |
7.6284 |
2.5392 |
8.9415 |
1.5225 |
10.1675 |
| 5.1985 |
5.1985 |
6.5891 |
6.5891 |
4.1885 |
4.1885 |
7.7061 |
7.7061 |
2.7609 |
2.7609 |
9.0687 |
9.0687 |
2.1481 |
2.1481 |
11.0774 |
10.2669 |
10.2669 |
1.0875 |
1.0882 |
1.0882 |
| H10 |
1.0911 |
2.1470 |
2.1470 |
2.7687 |
2.7687 |
4.1908 |
4.1908 |
5.1985 |
5.1985 |
| 1.7444 |
2.4973 |
3.0463 |
3.0463 |
2.4973 |
2.5454 |
3.0858 |
3.0858 |
2.5454 |
4.7142 |
4.3798 |
4.3798 |
4.7142 |
6.1712 |
5.4161 |
5.1254 |
6.1712 |
5.1254 |
5.4161 |
| H11 |
1.0911 |
2.1470 |
2.1470 |
2.7687 |
2.7687 |
4.1908 |
4.1908 |
5.1985 |
5.1985 |
1.7444 |
| 3.0463 |
2.4973 |
2.4973 |
3.0463 |
3.0858 |
2.5454 |
2.5454 |
3.0858 |
4.3798 |
4.7142 |
4.7142 |
4.3798 |
6.1712 |
5.1254 |
5.4161 |
6.1712 |
5.4161 |
5.1254 |
| H12 |
2.1470 |
1.0911 |
2.7687 |
2.1469 |
4.1904 |
2.7696 |
5.2057 |
4.1885 |
6.5891 |
2.4973 |
3.0463 |
| 1.7445 |
3.0852 |
2.5447 |
2.4977 |
3.0466 |
4.7155 |
4.3810 |
3.0853 |
2.5451 |
5.0897 |
5.3802 |
4.8644 |
4.7438 |
4.4089 |
7.3537 |
6.7471 |
6.9705 |
| H13 |
2.1470 |
1.0911 |
2.7687 |
2.1469 |
4.1904 |
2.7696 |
5.2057 |
4.1885 |
6.5891 |
3.0463 |
2.4973 |
1.7445 |
| 2.5447 |
3.0852 |
3.0466 |
2.4977 |
4.3810 |
4.7155 |
2.5451 |
3.0853 |
5.3802 |
5.0897 |
4.8644 |
4.4089 |
4.7438 |
7.3537 |
6.9705 |
6.7471 |
| H14 |
2.1470 |
2.7687 |
1.0911 |
4.1904 |
2.1469 |
5.2057 |
2.7696 |
6.5891 |
4.1885 |
3.0463 |
2.4973 |
3.0852 |
2.5447 |
| 1.7445 |
4.7155 |
4.3810 |
2.4977 |
3.0466 |
5.0897 |
5.3802 |
3.0853 |
2.5451 |
7.3537 |
6.7471 |
6.9705 |
4.8644 |
4.7438 |
4.4089 |
| H15 |
2.1470 |
2.7687 |
1.0911 |
4.1904 |
2.1469 |
5.2057 |
2.7696 |
6.5891 |
4.1885 |
2.4973 |
3.0463 |
2.5447 |
3.0852 |
1.7445 |
| 4.3810 |
4.7155 |
3.0466 |
2.4977 |
5.3802 |
5.0897 |
2.5451 |
3.0853 |
7.3537 |
6.9705 |
6.7471 |
4.8644 |
4.4089 |
4.7438 |
| H16 |
2.7694 |
2.1474 |
4.1912 |
1.0912 |
5.2057 |
2.1463 |
6.5937 |
2.7609 |
7.7061 |
2.5454 |
3.0858 |
2.4977 |
3.0466 |
4.7155 |
4.3810 |
| 1.7445 |
5.3814 |
5.0908 |
3.0446 |
2.4956 |
6.7153 |
6.9381 |
3.7603 |
3.1179 |
2.5800 |
8.6595 |
7.6708 |
7.8681 |
| H17 |
2.7694 |
2.1474 |
4.1912 |
1.0912 |
5.2057 |
2.1463 |
6.5937 |
2.7609 |
7.7061 |
3.0858 |
2.5454 |
3.0466 |
2.4977 |
4.3810 |
4.7155 |
1.7445 |
| 5.0908 |
5.3814 |
2.4956 |
3.0446 |
6.9381 |
6.7153 |
3.7603 |
2.5800 |
3.1179 |
8.6595 |
7.8681 |
7.6708 |
| H18 |
2.7694 |
4.1912 |
2.1474 |
5.2057 |
1.0912 |
6.5937 |
2.1463 |
7.7061 |
2.7609 |
3.0858 |
2.5454 |
4.7155 |
4.3810 |
2.4977 |
3.0466 |
5.3814 |
5.0908 |
| 1.7445 |
6.7153 |
6.9381 |
3.0446 |
2.4956 |
8.6595 |
7.6708 |
7.8681 |
3.7603 |
3.1179 |
2.5800 |
| H19 |
2.7694 |
4.1912 |
2.1474 |
5.2057 |
1.0912 |
6.5937 |
2.1463 |
7.7061 |
2.7609 |
2.5454 |
3.0858 |
4.3810 |
4.7155 |
3.0466 |
2.4977 |
5.0908 |
5.3814 |
1.7445 |
| 6.9381 |
6.7153 |
2.4956 |
3.0446 |
8.6595 |
7.8681 |
7.6708 |
3.7603 |
2.5800 |
3.1179 |
| H20 |
4.1901 |
2.7685 |
5.2051 |
2.1457 |
6.5924 |
1.0902 |
7.7125 |
2.1481 |
9.0687 |
4.7142 |
4.3798 |
3.0853 |
2.5451 |
5.0897 |
5.3802 |
3.0446 |
2.4956 |
6.7153 |
6.9381 |
| 1.7436 |
7.8313 |
7.6348 |
2.4885 |
2.5091 |
3.0592 |
9.8715 |
9.3606 |
9.1955 |
| H21 |
4.1901 |
2.7685 |
5.2051 |
2.1457 |
6.5924 |
1.0902 |
7.7125 |
2.1481 |
9.0687 |
4.3798 |
4.7142 |
2.5451 |
3.0853 |
5.3802 |
5.0897 |
2.4956 |
3.0446 |
6.9381 |
6.7153 |
1.7436 |
| 7.6348 |
7.8313 |
2.4885 |
3.0592 |
2.5091 |
9.8715 |
9.1955 |
9.3606 |
| H22 |
4.1901 |
5.2051 |
2.7685 |
6.5924 |
2.1457 |
7.7125 |
1.0902 |
9.0687 |
2.1481 |
4.3798 |
4.7142 |
5.0897 |
5.3802 |
3.0853 |
2.5451 |
6.7153 |
6.9381 |
3.0446 |
2.4956 |
7.8313 |
7.6348 |
| 1.7436 |
9.8715 |
9.3606 |
9.1955 |
2.4885 |
2.5091 |
3.0592 |
| H23 |
4.1901 |
5.2051 |
2.7685 |
6.5924 |
2.1457 |
7.7125 |
1.0902 |
9.0687 |
2.1481 |
4.7142 |
4.3798 |
5.3802 |
5.0897 |
2.5451 |
3.0853 |
6.9381 |
6.7153 |
2.4956 |
3.0446 |
7.6348 |
7.8313 |
1.7436 |
| 9.8715 |
9.1955 |
9.3606 |
2.4885 |
3.0592 |
2.5091 |
| H24 |
6.0075 |
4.7092 |
7.2520 |
3.4858 |
8.5428 |
2.1701 |
9.7964 |
1.0875 |
11.0774 |
6.1712 |
6.1712 |
4.8644 |
4.8644 |
7.3537 |
7.3537 |
3.7603 |
3.7603 |
8.6595 |
8.6595 |
2.4885 |
2.4885 |
9.8715 |
9.8715 |
| 1.7575 |
1.7575 |
11.9524 |
11.2076 |
11.2076 |
| H25 |
5.2406 |
4.2226 |
6.6268 |
2.8025 |
7.7475 |
2.1660 |
9.1082 |
1.0882 |
10.2669 |
5.4161 |
5.1254 |
4.7438 |
4.4089 |
6.7471 |
6.9705 |
3.1179 |
2.5800 |
7.6708 |
7.8681 |
2.5091 |
3.0592 |
9.3606 |
9.1955 |
1.7575 |
| 1.7568 |
11.2076 |
10.4003 |
10.2508 |
| H26 |
5.2406 |
4.2226 |
6.6268 |
2.8025 |
7.7475 |
2.1660 |
9.1082 |
1.0882 |
10.2669 |
5.1254 |
5.4161 |
4.4089 |
4.7438 |
6.9705 |
6.7471 |
2.5800 |
3.1179 |
7.8681 |
7.6708 |
3.0592 |
2.5091 |
9.1955 |
9.3606 |
1.7575 |
1.7568 |
| 11.2076 |
10.2508 |
10.4003 |
| H27 |
6.0075 |
7.2520 |
4.7092 |
8.5428 |
3.4858 |
9.7964 |
2.1701 |
11.0774 |
1.0875 |
6.1712 |
6.1712 |
7.3537 |
7.3537 |
4.8644 |
4.8644 |
8.6595 |
8.6595 |
3.7603 |
3.7603 |
9.8715 |
9.8715 |
2.4885 |
2.4885 |
11.9524 |
11.2076 |
11.2076 |
| 1.7575 |
1.7575 |
| H28 |
5.2406 |
6.6268 |
4.2226 |
7.7475 |
2.8025 |
9.1082 |
2.1660 |
10.2669 |
1.0882 |
5.1254 |
5.4161 |
6.7471 |
6.9705 |
4.7438 |
4.4089 |
7.6708 |
7.8681 |
3.1179 |
2.5800 |
9.3606 |
9.1955 |
2.5091 |
3.0592 |
11.2076 |
10.4003 |
10.2508 |
1.7575 |
| 1.7568 |
| H29 |
5.2406 |
6.6268 |
4.2226 |
7.7475 |
2.8025 |
9.1082 |
2.1660 |
10.2669 |
1.0882 |
5.4161 |
5.1254 |
6.9705 |
6.7471 |
4.4089 |
4.7438 |
7.8681 |
7.6708 |
2.5800 |
3.1179 |
9.1955 |
9.3606 |
3.0592 |
2.5091 |
11.2076 |
10.2508 |
10.4003 |
1.7575 |
1.7568 |
|
Maximum atom distance is 11.9524Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.278 |
|
C1 |
C3 |
C5 |
113.278 |
|
C2 |
C1 |
C3 |
113.274 |
|
C2 |
C4 |
C6 |
113.326 |
|
C3 |
C5 |
C7 |
113.326 |
|
C4 |
C6 |
C8 |
112.949 |
|
C5 |
C7 |
C9 |
112.949 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
109.294 |
|
C1 |
C2 |
H13 |
109.294 |
|
C1 |
C3 |
H14 |
109.294 |
|
C1 |
C3 |
H15 |
109.294 |
|
C2 |
C1 |
H10 |
109.294 |
|
C2 |
C1 |
H11 |
109.294 |
|
C2 |
C4 |
H16 |
109.331 |
|
C2 |
C4 |
H17 |
109.331 |
|
C3 |
C1 |
H10 |
109.294 |
|
C3 |
C1 |
H11 |
109.294 |
|
C3 |
C5 |
H18 |
109.331 |
|
C3 |
C5 |
H19 |
109.331 |
|
C4 |
C2 |
H12 |
109.292 |
|
C4 |
C2 |
H13 |
109.292 |
|
C4 |
C6 |
H20 |
109.244 |
|
C4 |
C6 |
H21 |
109.244 |
|
C5 |
C3 |
H14 |
109.292 |
|
C5 |
C3 |
H15 |
109.292 |
|
C5 |
C7 |
H22 |
109.244 |
|
C5 |
C7 |
H23 |
109.244 |
|
C6 |
C4 |
H16 |
109.235 |
|
C6 |
C4 |
H17 |
109.235 |
|
C6 |
C8 |
H24 |
111.415 |
|
C6 |
C8 |
H25 |
111.036 |
|
C6 |
C8 |
H26 |
111.036 |
|
C7 |
C5 |
H14 |
96.501 |
|
C7 |
C5 |
H15 |
96.501 |
|
C7 |
C9 |
H27 |
111.415 |
|
C7 |
C9 |
H28 |
111.036 |
|
C7 |
C9 |
H29 |
111.036 |
|
C8 |
C6 |
H20 |
109.493 |
|
C8 |
C6 |
H21 |
109.493 |
|
C9 |
C7 |
H22 |
109.493 |
|
C9 |
C7 |
H23 |
109.493 |
|
H10 |
C1 |
H11 |
106.141 |
|
H12 |
C2 |
H13 |
106.143 |
|
H14 |
C3 |
H15 |
106.143 |
|
H16 |
C4 |
H17 |
106.130 |
|
H18 |
C5 |
H19 |
106.130 |
|
H20 |
C6 |
H21 |
106.194 |
|
H22 |
C7 |
H23 |
106.194 |
|
H24 |
C8 |
H25 |
107.767 |
|
H24 |
C8 |
H26 |
107.767 |
|
H25 |
C8 |
H26 |
107.650 |
|
H27 |
C9 |
H28 |
107.767 |
|
H27 |
C9 |
H29 |
107.767 |
|
H28 |
C9 |
H29 |
107.650 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.