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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
CCD/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 |
0.3613 |
|
0.3613 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2783 |
-0.4803 |
|
-0.4803 |
0.0000 |
1.2783 |
C3 |
0.0000 |
-1.2783 |
-0.4803 |
|
-0.4803 |
0.0000 |
-1.2783 |
C4 |
0.0000 |
2.5564 |
0.3612 |
|
0.3612 |
0.0000 |
2.5564 |
C5 |
0.0000 |
-2.5564 |
0.3612 |
|
0.3612 |
0.0000 |
-2.5564 |
C6 |
0.0000 |
3.8353 |
-0.4793 |
|
-0.4793 |
0.0000 |
3.8353 |
C7 |
0.0000 |
-3.8353 |
-0.4793 |
|
-0.4793 |
0.0000 |
-3.8353 |
C8 |
0.0000 |
5.1071 |
0.3705 |
|
0.3705 |
0.0000 |
5.1071 |
C9 |
0.0000 |
-5.1071 |
0.3705 |
|
0.3705 |
0.0000 |
-5.1071 |
H10 |
0.8801 |
0.0000 |
1.0225 |
|
1.0225 |
0.8801 |
0.0000 |
H11 |
-0.8801 |
0.0000 |
1.0225 |
|
1.0225 |
-0.8801 |
0.0000 |
H12 |
0.8801 |
1.2783 |
-1.1415 |
|
-1.1415 |
0.8801 |
1.2783 |
H13 |
-0.8801 |
1.2783 |
-1.1415 |
|
-1.1415 |
-0.8801 |
1.2783 |
H14 |
-0.8801 |
-1.2783 |
-1.1415 |
|
-1.1415 |
-0.8801 |
-1.2783 |
H15 |
0.8801 |
-1.2783 |
-1.1415 |
|
-1.1415 |
0.8801 |
-1.2783 |
H16 |
0.8801 |
2.5570 |
1.0225 |
|
1.0225 |
0.8801 |
2.5570 |
H17 |
-0.8801 |
2.5570 |
1.0225 |
|
1.0225 |
-0.8801 |
2.5570 |
H18 |
-0.8801 |
-2.5570 |
1.0225 |
|
1.0225 |
-0.8801 |
-2.5570 |
H19 |
0.8801 |
-2.5570 |
1.0225 |
|
1.0225 |
0.8801 |
-2.5570 |
H20 |
-0.8796 |
3.8335 |
-1.1395 |
|
-1.1395 |
-0.8796 |
3.8335 |
H21 |
0.8796 |
3.8335 |
-1.1395 |
|
-1.1395 |
0.8796 |
3.8335 |
H22 |
0.8796 |
-3.8335 |
-1.1395 |
|
-1.1395 |
0.8796 |
-3.8335 |
H23 |
-0.8796 |
-3.8335 |
-1.1395 |
|
-1.1395 |
-0.8796 |
-3.8335 |
H24 |
0.0000 |
6.0076 |
-0.2555 |
|
-0.2555 |
0.0000 |
6.0076 |
H25 |
-0.8861 |
5.1462 |
1.0166 |
|
1.0166 |
-0.8861 |
5.1462 |
H26 |
0.8861 |
5.1462 |
1.0166 |
|
1.0166 |
0.8861 |
5.1462 |
H27 |
0.0000 |
-6.0076 |
-0.2555 |
|
-0.2555 |
0.0000 |
-6.0076 |
H28 |
0.8861 |
-5.1462 |
1.0166 |
|
1.0166 |
0.8861 |
-5.1462 |
H29 |
-0.8861 |
-5.1462 |
1.0166 |
|
1.0166 |
-0.8861 |
-5.1462 |
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 |
|
1.5305 |
1.5305 |
2.5564 |
2.5564 |
3.9263 |
3.9263 |
5.1071 |
5.1071 |
1.1008 |
1.1008 |
2.1603 |
2.1603 |
2.1603 |
2.1603 |
2.7839 |
2.7839 |
2.7839 |
2.7839 |
4.2097 |
4.2097 |
4.2097 |
4.2097 |
6.0391 |
5.2629 |
5.2629 |
6.0391 |
5.2629 |
5.2629 |
C2 |
1.5305 |
| 2.5565 |
1.5303 |
3.9259 |
2.5570 |
5.1135 |
3.9222 |
6.4418 |
2.1603 |
2.1603 |
1.1008 |
1.1008 |
2.7835 |
2.7835 |
2.1606 |
2.1606 |
4.2121 |
4.2121 |
2.7816 |
2.7816 |
5.2286 |
5.2286 |
4.7346 |
4.2411 |
4.2411 |
7.2893 |
6.6558 |
6.6558 |
C3 |
1.5305 |
2.5565 |
| 3.9259 |
1.5303 |
5.1135 |
2.5570 |
6.4418 |
3.9222 |
2.1603 |
2.1603 |
2.7835 |
2.7835 |
1.1008 |
1.1008 |
4.2121 |
4.2121 |
2.1606 |
2.1606 |
5.2286 |
5.2286 |
2.7816 |
2.7816 |
7.2893 |
6.6558 |
6.6558 |
4.7346 |
4.2411 |
4.2411 |
C4 |
2.5564 |
1.5303 |
3.9259 |
| 5.1128 |
1.5303 |
6.4467 |
2.5507 |
7.6635 |
2.7834 |
2.7834 |
2.1602 |
2.1602 |
4.2116 |
4.2116 |
1.1009 |
1.1009 |
5.2305 |
5.2305 |
2.1579 |
2.1579 |
6.6224 |
6.6224 |
3.5058 |
2.8146 |
2.8146 |
8.5861 |
7.7811 |
7.7811 |
C5 |
2.5564 |
3.9259 |
1.5303 |
5.1128 |
| 6.4467 |
1.5303 |
7.6635 |
2.5507 |
2.7834 |
2.7834 |
4.2116 |
4.2116 |
2.1602 |
2.1602 |
5.2305 |
5.2305 |
1.1009 |
1.1009 |
6.6224 |
6.6224 |
2.1579 |
2.1579 |
8.5861 |
7.7811 |
7.7811 |
3.5058 |
2.8146 |
2.8146 |
C6 |
3.9263 |
2.5570 |
5.1135 |
1.5303 |
6.4467 |
| 7.6705 |
1.5296 |
8.9826 |
4.2118 |
4.2118 |
2.7841 |
2.7841 |
5.2308 |
5.2308 |
2.1596 |
2.1596 |
6.6250 |
6.6250 |
1.0998 |
1.0998 |
7.7472 |
7.7472 |
2.1838 |
2.1775 |
2.1775 |
9.8454 |
9.1482 |
9.1482 |
C7 |
3.9263 |
5.1135 |
2.5570 |
6.4467 |
1.5303 |
7.6705 |
| 8.9826 |
1.5296 |
4.2118 |
4.2118 |
5.2308 |
5.2308 |
2.7841 |
2.7841 |
6.6250 |
6.6250 |
2.1596 |
2.1596 |
7.7472 |
7.7472 |
1.0998 |
1.0998 |
9.8454 |
9.1482 |
9.1482 |
2.1838 |
2.1775 |
2.1775 |
C8 |
5.1071 |
3.9222 |
6.4418 |
2.5507 |
7.6635 |
1.5296 |
8.9826 |
| 10.2142 |
5.2232 |
5.2232 |
4.2096 |
4.2096 |
6.6207 |
6.6207 |
2.7754 |
2.7754 |
7.7419 |
7.7419 |
2.1623 |
2.1623 |
9.1098 |
9.1098 |
1.0967 |
1.0973 |
1.0973 |
11.1323 |
10.3118 |
10.3118 |
C9 |
5.1071 |
6.4418 |
3.9222 |
7.6635 |
2.5507 |
8.9826 |
1.5296 |
10.2142 |
| 5.2232 |
5.2232 |
6.6207 |
6.6207 |
4.2096 |
4.2096 |
7.7419 |
7.7419 |
2.7754 |
2.7754 |
9.1098 |
9.1098 |
2.1623 |
2.1623 |
11.1323 |
10.3118 |
10.3118 |
1.0967 |
1.0973 |
1.0973 |
H10 |
1.1008 |
2.1603 |
2.1603 |
2.7834 |
2.7834 |
4.2118 |
4.2118 |
5.2232 |
5.2232 |
| 1.7603 |
2.5133 |
3.0684 |
3.0684 |
2.5133 |
2.5570 |
3.1043 |
3.1043 |
2.5570 |
4.7399 |
4.4011 |
4.4011 |
4.7399 |
6.2047 |
5.4409 |
5.1463 |
6.2047 |
5.1463 |
5.4409 |
H11 |
1.1008 |
2.1603 |
2.1603 |
2.7834 |
2.7834 |
4.2118 |
4.2118 |
5.2232 |
5.2232 |
1.7603 |
| 3.0684 |
2.5133 |
2.5133 |
3.0684 |
3.1043 |
2.5570 |
2.5570 |
3.1043 |
4.4011 |
4.7399 |
4.7399 |
4.4011 |
6.2047 |
5.1463 |
5.4409 |
6.2047 |
5.4409 |
5.1463 |
H12 |
2.1603 |
1.1008 |
2.7835 |
2.1602 |
4.2116 |
2.7841 |
5.2308 |
4.2096 |
6.6207 |
2.5133 |
3.0684 |
| 1.7603 |
3.1040 |
2.5566 |
2.5135 |
3.0686 |
4.7424 |
4.4036 |
3.1026 |
2.5552 |
5.1118 |
5.4062 |
4.8914 |
4.7684 |
4.4293 |
7.3921 |
6.7773 |
7.0037 |
H13 |
2.1603 |
1.1008 |
2.7835 |
2.1602 |
4.2116 |
2.7841 |
5.2308 |
4.2096 |
6.6207 |
3.0684 |
2.5133 |
1.7603 |
| 2.5566 |
3.1040 |
3.0686 |
2.5135 |
4.4036 |
4.7424 |
2.5552 |
3.1026 |
5.4062 |
5.1118 |
4.8914 |
4.4293 |
4.7684 |
7.3921 |
7.0037 |
6.7773 |
H14 |
2.1603 |
2.7835 |
1.1008 |
4.2116 |
2.1602 |
5.2308 |
2.7841 |
6.6207 |
4.2096 |
3.0684 |
2.5133 |
3.1040 |
2.5566 |
| 1.7603 |
4.7424 |
4.4036 |
2.5135 |
3.0686 |
5.1118 |
5.4062 |
3.1026 |
2.5552 |
7.3921 |
6.7773 |
7.0037 |
4.8914 |
4.7684 |
4.4293 |
H15 |
2.1603 |
2.7835 |
1.1008 |
4.2116 |
2.1602 |
5.2308 |
2.7841 |
6.6207 |
4.2096 |
2.5133 |
3.0684 |
2.5566 |
3.1040 |
1.7603 |
| 4.4036 |
4.7424 |
3.0686 |
2.5135 |
5.4062 |
5.1118 |
2.5552 |
3.1026 |
7.3921 |
7.0037 |
6.7773 |
4.8914 |
4.4293 |
4.7684 |
H16 |
2.7839 |
2.1606 |
4.2121 |
1.1009 |
5.2305 |
2.1596 |
6.6250 |
2.7754 |
7.7419 |
2.5570 |
3.1043 |
2.5135 |
3.0686 |
4.7424 |
4.4036 |
| 1.7603 |
5.4084 |
5.1139 |
3.0660 |
2.5107 |
6.7463 |
6.9720 |
3.7835 |
3.1343 |
2.5893 |
8.7040 |
7.7032 |
7.9031 |
H17 |
2.7839 |
2.1606 |
4.2121 |
1.1009 |
5.2305 |
2.1596 |
6.6250 |
2.7754 |
7.7419 |
3.1043 |
2.5570 |
3.0686 |
2.5135 |
4.4036 |
4.7424 |
1.7603 |
| 5.1139 |
5.4084 |
2.5107 |
3.0660 |
6.9720 |
6.7463 |
3.7835 |
2.5893 |
3.1343 |
8.7040 |
7.9031 |
7.7032 |
H18 |
2.7839 |
4.2121 |
2.1606 |
5.2305 |
1.1009 |
6.6250 |
2.1596 |
7.7419 |
2.7754 |
3.1043 |
2.5570 |
4.7424 |
4.4036 |
2.5135 |
3.0686 |
5.4084 |
5.1139 |
| 1.7603 |
6.7463 |
6.9720 |
3.0660 |
2.5107 |
8.7040 |
7.7032 |
7.9031 |
3.7835 |
3.1343 |
2.5893 |
H19 |
2.7839 |
4.2121 |
2.1606 |
5.2305 |
1.1009 |
6.6250 |
2.1596 |
7.7419 |
2.7754 |
2.5570 |
3.1043 |
4.4036 |
4.7424 |
3.0686 |
2.5135 |
5.1139 |
5.4084 |
1.7603 |
| 6.9720 |
6.7463 |
2.5107 |
3.0660 |
8.7040 |
7.9031 |
7.7032 |
3.7835 |
2.5893 |
3.1343 |
H20 |
4.2097 |
2.7816 |
5.2286 |
2.1579 |
6.6224 |
1.0998 |
7.7472 |
2.1623 |
9.1098 |
4.7399 |
4.4011 |
3.1026 |
2.5552 |
5.1118 |
5.4062 |
3.0660 |
2.5107 |
6.7463 |
6.9720 |
| 1.7592 |
7.8663 |
7.6670 |
2.5063 |
2.5242 |
3.0805 |
9.9198 |
9.4022 |
9.2350 |
H21 |
4.2097 |
2.7816 |
5.2286 |
2.1579 |
6.6224 |
1.0998 |
7.7472 |
2.1623 |
9.1098 |
4.4011 |
4.7399 |
2.5552 |
3.1026 |
5.4062 |
5.1118 |
2.5107 |
3.0660 |
6.9720 |
6.7463 |
1.7592 |
| 7.6670 |
7.8663 |
2.5063 |
3.0805 |
2.5242 |
9.9198 |
9.2350 |
9.4022 |
H22 |
4.2097 |
5.2286 |
2.7816 |
6.6224 |
2.1579 |
7.7472 |
1.0998 |
9.1098 |
2.1623 |
4.4011 |
4.7399 |
5.1118 |
5.4062 |
3.1026 |
2.5552 |
6.7463 |
6.9720 |
3.0660 |
2.5107 |
7.8663 |
7.6670 |
| 1.7592 |
9.9198 |
9.4022 |
9.2350 |
2.5063 |
2.5242 |
3.0805 |
H23 |
4.2097 |
5.2286 |
2.7816 |
6.6224 |
2.1579 |
7.7472 |
1.0998 |
9.1098 |
2.1623 |
4.7399 |
4.4011 |
5.4062 |
5.1118 |
2.5552 |
3.1026 |
6.9720 |
6.7463 |
2.5107 |
3.0660 |
7.6670 |
7.8663 |
1.7592 |
| 9.9198 |
9.2350 |
9.4022 |
2.5063 |
3.0805 |
2.5242 |
H24 |
6.0391 |
4.7346 |
7.2893 |
3.5058 |
8.5861 |
2.1838 |
9.8454 |
1.0967 |
11.1323 |
6.2047 |
6.2047 |
4.8914 |
4.8914 |
7.3921 |
7.3921 |
3.7835 |
3.7835 |
8.7040 |
8.7040 |
2.5063 |
2.5063 |
9.9198 |
9.9198 |
| 1.7735 |
1.7735 |
12.0151 |
11.2610 |
11.2610 |
H25 |
5.2629 |
4.2411 |
6.6558 |
2.8146 |
7.7811 |
2.1775 |
9.1482 |
1.0973 |
10.3118 |
5.4409 |
5.1463 |
4.7684 |
4.4293 |
6.7773 |
7.0037 |
3.1343 |
2.5893 |
7.7032 |
7.9031 |
2.5242 |
3.0805 |
9.4022 |
9.2350 |
1.7735 |
| 1.7722 |
11.2610 |
10.4440 |
10.2925 |
H26 |
5.2629 |
4.2411 |
6.6558 |
2.8146 |
7.7811 |
2.1775 |
9.1482 |
1.0973 |
10.3118 |
5.1463 |
5.4409 |
4.4293 |
4.7684 |
7.0037 |
6.7773 |
2.5893 |
3.1343 |
7.9031 |
7.7032 |
3.0805 |
2.5242 |
9.2350 |
9.4022 |
1.7735 |
1.7722 |
| 11.2610 |
10.2925 |
10.4440 |
H27 |
6.0391 |
7.2893 |
4.7346 |
8.5861 |
3.5058 |
9.8454 |
2.1838 |
11.1323 |
1.0967 |
6.2047 |
6.2047 |
7.3921 |
7.3921 |
4.8914 |
4.8914 |
8.7040 |
8.7040 |
3.7835 |
3.7835 |
9.9198 |
9.9198 |
2.5063 |
2.5063 |
12.0151 |
11.2610 |
11.2610 |
| 1.7735 |
1.7735 |
H28 |
5.2629 |
6.6558 |
4.2411 |
7.7811 |
2.8146 |
9.1482 |
2.1775 |
10.3118 |
1.0973 |
5.1463 |
5.4409 |
6.7773 |
7.0037 |
4.7684 |
4.4293 |
7.7032 |
7.9031 |
3.1343 |
2.5893 |
9.4022 |
9.2350 |
2.5242 |
3.0805 |
11.2610 |
10.4440 |
10.2925 |
1.7735 |
| 1.7722 |
H29 |
5.2629 |
6.6558 |
4.2411 |
7.7811 |
2.8146 |
9.1482 |
2.1775 |
10.3118 |
1.0973 |
5.4409 |
5.1463 |
7.0037 |
6.7773 |
4.4293 |
4.7684 |
7.9031 |
7.7032 |
2.5893 |
3.1343 |
9.2350 |
9.4022 |
3.0805 |
2.5242 |
11.2610 |
10.2925 |
10.4440 |
1.7735 |
1.7722 |
|
Maximum atom distance is 12.0151Å
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 |
113.276 |
|
C2 |
C4 |
C6 |
113.327 |
C3 |
C5 |
C7 |
113.327 |
|
C4 |
C6 |
C8 |
112.937 |
C5 |
C7 |
C9 |
112.937 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H12 |
109.286 |
|
C1 |
C2 |
H13 |
109.286 |
C1 |
C3 |
H14 |
109.286 |
|
C1 |
C3 |
H15 |
109.286 |
C2 |
C1 |
H10 |
109.287 |
|
C2 |
C1 |
H11 |
109.287 |
C2 |
C4 |
H16 |
109.314 |
|
C2 |
C4 |
H17 |
109.314 |
C3 |
C1 |
H10 |
109.287 |
|
C3 |
C1 |
H11 |
109.287 |
C3 |
C5 |
H18 |
109.314 |
|
C3 |
C5 |
H19 |
109.314 |
C4 |
C2 |
H12 |
109.285 |
|
C4 |
C2 |
H13 |
109.285 |
C4 |
C6 |
H20 |
109.169 |
|
C4 |
C6 |
H21 |
109.169 |
C5 |
C3 |
H14 |
109.285 |
|
C5 |
C3 |
H15 |
109.285 |
C5 |
C7 |
H22 |
109.169 |
|
C5 |
C7 |
H23 |
109.169 |
C6 |
C4 |
H16 |
109.238 |
|
C6 |
C4 |
H17 |
109.238 |
C6 |
C8 |
H24 |
111.442 |
|
C6 |
C8 |
H25 |
110.901 |
C6 |
C8 |
H26 |
110.901 |
|
C7 |
C5 |
H14 |
96.455 |
C7 |
C5 |
H15 |
96.455 |
|
C7 |
C9 |
H27 |
111.442 |
C7 |
C9 |
H28 |
110.901 |
|
C7 |
C9 |
H29 |
110.901 |
C8 |
C6 |
H20 |
109.562 |
|
C8 |
C6 |
H21 |
109.562 |
C9 |
C7 |
H22 |
109.562 |
|
C9 |
C7 |
H23 |
109.562 |
H10 |
C1 |
H11 |
106.171 |
|
H12 |
C2 |
H13 |
106.174 |
H14 |
C3 |
H15 |
106.174 |
|
H16 |
C4 |
H17 |
106.159 |
H18 |
C5 |
H19 |
106.159 |
|
H20 |
C6 |
H21 |
106.218 |
H22 |
C7 |
H23 |
106.218 |
|
H24 |
C8 |
H25 |
107.865 |
H24 |
C8 |
H26 |
107.865 |
|
H25 |
C8 |
H26 |
107.711 |
H27 |
C9 |
H28 |
107.865 |
|
H27 |
C9 |
H29 |
107.865 |
H28 |
C9 |
H29 |
107.711 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.