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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 (Octane)
1AG C2H
1910171554
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 INChIKey=TVMXDCGIABBOFY-UHFFFAOYSA-N
MP3/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0002 |
0.7656 |
0.0000 |
|
0.6283 |
-0.4375 |
0.0000 |
| C2 |
-0.0002 |
-0.7656 |
0.0000 |
|
-0.6283 |
0.4375 |
0.0000 |
| C3 |
-1.3966 |
1.3923 |
0.0000 |
|
0.3439 |
-1.9418 |
0.0000 |
| C4 |
1.3966 |
-1.3923 |
0.0000 |
|
-0.3439 |
1.9418 |
0.0000 |
| C5 |
-1.3966 |
2.9223 |
0.0000 |
|
1.5993 |
-2.8165 |
0.0000 |
| C6 |
1.3966 |
-2.9223 |
0.0000 |
|
-1.5993 |
2.8165 |
0.0000 |
| C7 |
-2.7960 |
3.5356 |
0.0000 |
|
1.3025 |
-4.3152 |
0.0000 |
| C8 |
2.7960 |
-3.5356 |
0.0000 |
|
-1.3025 |
4.3152 |
0.0000 |
| H9 |
0.5506 |
1.1219 |
0.8761 |
|
1.2352 |
-0.1896 |
0.8761 |
| H10 |
0.5506 |
1.1219 |
-0.8761 |
|
1.2352 |
-0.1896 |
-0.8761 |
| H11 |
-0.5506 |
-1.1219 |
0.8761 |
|
-1.2352 |
0.1896 |
0.8761 |
| H12 |
-0.5506 |
-1.1219 |
-0.8761 |
|
-1.2352 |
0.1896 |
-0.8761 |
| H13 |
-1.9478 |
1.0367 |
-0.8762 |
|
-0.2629 |
-2.1908 |
-0.8762 |
| H14 |
-1.9478 |
1.0367 |
0.8762 |
|
-0.2629 |
-2.1908 |
0.8762 |
| H15 |
1.9478 |
-1.0367 |
-0.8762 |
|
0.2629 |
2.1908 |
-0.8762 |
| H16 |
1.9478 |
-1.0367 |
0.8762 |
|
0.2629 |
2.1908 |
0.8762 |
| H17 |
-0.8442 |
3.2757 |
0.8750 |
|
2.2050 |
-2.5653 |
0.8750 |
| H18 |
-0.8442 |
3.2757 |
-0.8750 |
|
2.2050 |
-2.5653 |
-0.8750 |
| H19 |
0.8442 |
-3.2757 |
0.8750 |
|
-2.2050 |
2.5653 |
0.8750 |
| H20 |
0.8442 |
-3.2757 |
-0.8750 |
|
-2.2050 |
2.5653 |
-0.8750 |
| H21 |
-2.7637 |
4.6251 |
0.0000 |
|
2.2149 |
-4.9116 |
0.0000 |
| H22 |
-3.3588 |
3.2220 |
-0.8795 |
|
0.7235 |
-4.5978 |
-0.8795 |
| H23 |
-3.3588 |
3.2220 |
0.8795 |
|
0.7235 |
-4.5978 |
0.8795 |
| H24 |
2.7637 |
-4.6251 |
0.0000 |
|
-2.2149 |
4.9116 |
0.0000 |
| H25 |
3.3588 |
-3.2220 |
-0.8795 |
|
-0.7235 |
4.5978 |
-0.8795 |
| H26 |
3.3588 |
-3.2220 |
0.8795 |
|
-0.7235 |
4.5978 |
0.8795 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
H23 |
H24 |
H25 |
H26 |
| C1 |
|
1.5312 |
1.5309 |
2.5703 |
2.5695 |
3.9435 |
3.9358 |
5.1300 |
1.0943 |
1.0943 |
2.1526 |
2.1526 |
2.1531 |
2.1531 |
2.7945 |
2.7945 |
2.7891 |
2.7891 |
4.2202 |
4.2202 |
4.7471 |
4.2532 |
4.2532 |
6.0578 |
5.2872 |
5.2872 |
| C2 |
1.5312 |
| 2.5703 |
1.5309 |
3.9435 |
2.5695 |
5.1300 |
3.9358 |
2.1526 |
2.1526 |
1.0943 |
1.0943 |
2.7945 |
2.7945 |
2.1531 |
2.1531 |
4.2202 |
4.2202 |
2.7891 |
2.7891 |
6.0578 |
5.2872 |
5.2872 |
4.7471 |
4.2532 |
4.2532 |
| C3 |
1.5309 |
2.5703 |
| 3.9441 |
1.5301 |
5.1398 |
2.5596 |
6.4700 |
2.1523 |
2.1523 |
2.7936 |
2.7936 |
1.0945 |
1.0945 |
4.2252 |
4.2252 |
2.1490 |
2.1490 |
5.2513 |
5.2513 |
3.5100 |
2.8234 |
2.8234 |
7.3156 |
6.6842 |
6.6842 |
| C4 |
2.5703 |
1.5309 |
3.9441 |
| 5.1398 |
1.5301 |
6.4700 |
2.5596 |
2.7936 |
2.7936 |
2.1523 |
2.1523 |
4.2252 |
4.2252 |
1.0945 |
1.0945 |
5.2513 |
5.2513 |
2.1490 |
2.1490 |
7.3156 |
6.6842 |
6.6842 |
3.5100 |
2.8234 |
2.8234 |
| C5 |
2.5695 |
3.9435 |
1.5301 |
5.1398 |
| 6.4778 |
1.5278 |
7.6995 |
2.7930 |
2.7930 |
4.2237 |
4.2237 |
2.1510 |
2.1510 |
5.2561 |
5.2561 |
1.0935 |
1.0935 |
6.6485 |
6.6485 |
2.1837 |
2.1710 |
2.1710 |
8.6182 |
7.8192 |
7.8192 |
| C6 |
3.9435 |
2.5695 |
5.1398 |
1.5301 |
6.4778 |
| 7.6995 |
1.5278 |
4.2237 |
4.2237 |
2.7930 |
2.7930 |
5.2561 |
5.2561 |
2.1510 |
2.1510 |
6.6485 |
6.6485 |
1.0935 |
1.0935 |
8.6182 |
7.8192 |
7.8192 |
2.1837 |
2.1710 |
2.1710 |
| C7 |
3.9358 |
5.1300 |
2.5596 |
6.4700 |
1.5278 |
7.6995 |
| 9.0150 |
4.2181 |
4.2181 |
5.2442 |
5.2442 |
2.7805 |
2.7805 |
6.6465 |
6.6465 |
2.1546 |
2.1546 |
7.7723 |
7.7723 |
1.0901 |
1.0902 |
1.0902 |
9.8746 |
9.1825 |
9.1825 |
| C8 |
5.1300 |
3.9358 |
6.4700 |
2.5596 |
7.6995 |
1.5278 |
9.0150 |
| 5.2442 |
5.2442 |
4.2181 |
4.2181 |
6.6465 |
6.6465 |
2.7805 |
2.7805 |
7.7723 |
7.7723 |
2.1546 |
2.1546 |
9.8746 |
9.1825 |
9.1825 |
1.0901 |
1.0902 |
1.0902 |
| H9 |
1.0943 |
2.1526 |
2.1523 |
2.7936 |
2.7930 |
4.2237 |
4.2181 |
5.2442 |
| 1.7523 |
2.4994 |
3.0525 |
3.0528 |
2.4998 |
3.1117 |
2.5713 |
2.5659 |
3.1066 |
4.4073 |
4.7425 |
4.9015 |
4.7724 |
4.4377 |
6.2205 |
5.4624 |
5.1726 |
| H10 |
1.0943 |
2.1526 |
2.1523 |
2.7936 |
2.7930 |
4.2237 |
4.2181 |
5.2442 |
1.7523 |
| 3.0525 |
2.4994 |
2.4998 |
3.0528 |
2.5713 |
3.1117 |
3.1066 |
2.5659 |
4.7425 |
4.4073 |
4.9015 |
4.4377 |
4.7724 |
6.2205 |
5.1726 |
5.4624 |
| H11 |
2.1526 |
1.0943 |
2.7936 |
2.1523 |
4.2237 |
2.7930 |
5.2442 |
4.2181 |
2.4994 |
3.0525 |
| 1.7523 |
3.1117 |
2.5713 |
3.0528 |
2.4998 |
4.4073 |
4.7425 |
2.5659 |
3.1066 |
6.2205 |
5.4624 |
5.1726 |
4.9015 |
4.7724 |
4.4377 |
| H12 |
2.1526 |
1.0943 |
2.7936 |
2.1523 |
4.2237 |
2.7930 |
5.2442 |
4.2181 |
3.0525 |
2.4994 |
1.7523 |
| 2.5713 |
3.1117 |
2.4998 |
3.0528 |
4.7425 |
4.4073 |
3.1066 |
2.5659 |
6.2205 |
5.1726 |
5.4624 |
4.9015 |
4.4377 |
4.7724 |
| H13 |
2.1531 |
2.7945 |
1.0945 |
4.2252 |
2.1510 |
5.2561 |
2.7805 |
6.6465 |
3.0528 |
2.4998 |
3.1117 |
2.5713 |
| 1.7524 |
4.4130 |
4.7482 |
3.0492 |
2.4961 |
5.4276 |
5.1373 |
3.7829 |
2.6012 |
3.1383 |
7.4177 |
6.8041 |
7.0270 |
| H14 |
2.1531 |
2.7945 |
1.0945 |
4.2252 |
2.1510 |
5.2561 |
2.7805 |
6.6465 |
2.4998 |
3.0528 |
2.5713 |
3.1117 |
1.7524 |
| 4.7482 |
4.4130 |
2.4961 |
3.0492 |
5.1373 |
5.4276 |
3.7829 |
3.1383 |
2.6012 |
7.4177 |
7.0270 |
6.8041 |
| H15 |
2.7945 |
2.1531 |
4.2252 |
1.0945 |
5.2561 |
2.1510 |
6.6465 |
2.7805 |
3.1117 |
2.5713 |
3.0528 |
2.4998 |
4.4130 |
4.7482 |
| 1.7524 |
5.4276 |
5.1373 |
3.0492 |
2.4961 |
7.4177 |
6.8041 |
7.0270 |
3.7829 |
2.6012 |
3.1383 |
| H16 |
2.7945 |
2.1531 |
4.2252 |
1.0945 |
5.2561 |
2.1510 |
6.6465 |
2.7805 |
2.5713 |
3.1117 |
2.4998 |
3.0528 |
4.7482 |
4.4130 |
1.7524 |
| 5.1373 |
5.4276 |
2.4961 |
3.0492 |
7.4177 |
7.0270 |
6.8041 |
3.7829 |
3.1383 |
2.6012 |
| H17 |
2.7891 |
4.2202 |
2.1490 |
5.2513 |
1.0935 |
6.6485 |
2.1546 |
7.7723 |
2.5659 |
3.1066 |
4.4073 |
4.7425 |
3.0492 |
2.4961 |
5.4276 |
5.1373 |
| 1.7501 |
6.7654 |
6.9881 |
2.5042 |
3.0666 |
2.5152 |
8.7296 |
7.9349 |
7.7385 |
| H18 |
2.7891 |
4.2202 |
2.1490 |
5.2513 |
1.0935 |
6.6485 |
2.1546 |
7.7723 |
3.1066 |
2.5659 |
4.7425 |
4.4073 |
2.4961 |
3.0492 |
5.1373 |
5.4276 |
1.7501 |
| 6.9881 |
6.7654 |
2.5042 |
2.5152 |
3.0666 |
8.7296 |
7.7385 |
7.9349 |
| H19 |
4.2202 |
2.7891 |
5.2513 |
2.1490 |
6.6485 |
1.0935 |
7.7723 |
2.1546 |
4.4073 |
4.7425 |
2.5659 |
3.1066 |
5.4276 |
5.1373 |
3.0492 |
2.4961 |
6.7654 |
6.9881 |
| 1.7501 |
8.7296 |
7.9349 |
7.7385 |
2.5042 |
3.0666 |
2.5152 |
| H20 |
4.2202 |
2.7891 |
5.2513 |
2.1490 |
6.6485 |
1.0935 |
7.7723 |
2.1546 |
4.7425 |
4.4073 |
3.1066 |
2.5659 |
5.1373 |
5.4276 |
2.4961 |
3.0492 |
6.9881 |
6.7654 |
1.7501 |
| 8.7296 |
7.7385 |
7.9349 |
2.5042 |
2.5152 |
3.0666 |
| H21 |
4.7471 |
6.0578 |
3.5100 |
7.3156 |
2.1837 |
8.6182 |
1.0901 |
9.8746 |
4.9015 |
4.9015 |
6.2205 |
6.2205 |
3.7829 |
3.7829 |
7.4177 |
7.4177 |
2.5042 |
2.5042 |
8.7296 |
8.7296 |
| 1.7597 |
1.7597 |
10.7759 |
9.9918 |
9.9918 |
| H22 |
4.2532 |
5.2872 |
2.8234 |
6.6842 |
2.1710 |
7.8192 |
1.0902 |
9.1825 |
4.7724 |
4.4377 |
5.4624 |
5.1726 |
2.6012 |
3.1383 |
6.8041 |
7.0270 |
3.0666 |
2.5152 |
7.9349 |
7.7385 |
1.7597 |
| 1.7589 |
9.9918 |
9.3086 |
9.4734 |
| H23 |
4.2532 |
5.2872 |
2.8234 |
6.6842 |
2.1710 |
7.8192 |
1.0902 |
9.1825 |
4.4377 |
4.7724 |
5.1726 |
5.4624 |
3.1383 |
2.6012 |
7.0270 |
6.8041 |
2.5152 |
3.0666 |
7.7385 |
7.9349 |
1.7597 |
1.7589 |
| 9.9918 |
9.4734 |
9.3086 |
| H24 |
6.0578 |
4.7471 |
7.3156 |
3.5100 |
8.6182 |
2.1837 |
9.8746 |
1.0901 |
6.2205 |
6.2205 |
4.9015 |
4.9015 |
7.4177 |
7.4177 |
3.7829 |
3.7829 |
8.7296 |
8.7296 |
2.5042 |
2.5042 |
10.7759 |
9.9918 |
9.9918 |
| 1.7597 |
1.7597 |
| H25 |
5.2872 |
4.2532 |
6.6842 |
2.8234 |
7.8192 |
2.1710 |
9.1825 |
1.0902 |
5.4624 |
5.1726 |
4.7724 |
4.4377 |
6.8041 |
7.0270 |
2.6012 |
3.1383 |
7.9349 |
7.7385 |
3.0666 |
2.5152 |
9.9918 |
9.3086 |
9.4734 |
1.7597 |
| 1.7589 |
| H26 |
5.2872 |
4.2532 |
6.6842 |
2.8234 |
7.8192 |
2.1710 |
9.1825 |
1.0902 |
5.1726 |
5.4624 |
4.4377 |
4.7724 |
7.0270 |
6.8041 |
3.1383 |
2.6012 |
7.7385 |
7.9349 |
2.5152 |
3.0666 |
9.9918 |
9.4734 |
9.3086 |
1.7597 |
1.7589 |
|
Maximum atom distance is 10.7759Å
between atoms H21 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
114.148 |
|
C1 |
C3 |
C5 |
114.162 |
|
C2 |
C1 |
C3 |
114.148 |
|
C2 |
C4 |
C6 |
114.162 |
|
C3 |
C5 |
C7 |
113.664 |
|
C4 |
C6 |
C8 |
113.664 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.008 |
|
C1 |
C2 |
H12 |
109.008 |
|
C1 |
C3 |
H13 |
109.055 |
|
C1 |
C3 |
H14 |
109.055 |
|
C2 |
C1 |
H9 |
109.008 |
|
C2 |
C1 |
H10 |
109.008 |
|
C2 |
C4 |
H15 |
109.055 |
|
C2 |
C4 |
H16 |
109.055 |
|
C3 |
C1 |
H9 |
109.003 |
|
C3 |
C1 |
H10 |
109.003 |
|
C3 |
C5 |
H17 |
108.852 |
|
C3 |
C5 |
H18 |
108.852 |
|
C4 |
C2 |
H11 |
109.003 |
|
C4 |
C2 |
H12 |
109.003 |
|
C4 |
C6 |
H19 |
108.852 |
|
C4 |
C6 |
H20 |
108.852 |
|
C5 |
C3 |
H13 |
108.956 |
|
C5 |
C3 |
H14 |
108.956 |
|
C5 |
C7 |
H21 |
111.970 |
|
C5 |
C7 |
H22 |
110.941 |
|
C5 |
C7 |
H23 |
110.941 |
|
C6 |
C4 |
H15 |
108.956 |
|
C6 |
C4 |
H16 |
108.956 |
|
C6 |
C8 |
H24 |
111.970 |
|
C6 |
C8 |
H25 |
110.941 |
|
C6 |
C8 |
H26 |
110.941 |
|
C7 |
C5 |
H17 |
109.451 |
|
C7 |
C5 |
H18 |
109.451 |
|
C8 |
C6 |
H19 |
109.451 |
|
C8 |
C6 |
H20 |
109.451 |
|
H9 |
C1 |
H10 |
106.385 |
|
H11 |
C2 |
H12 |
106.385 |
|
H13 |
C3 |
H14 |
106.369 |
|
H15 |
C4 |
H16 |
106.369 |
|
H17 |
C5 |
H18 |
106.306 |
|
H19 |
C6 |
H20 |
106.306 |
|
H21 |
C7 |
H22 |
107.624 |
|
H21 |
C7 |
H23 |
107.624 |
|
H22 |
C7 |
H23 |
107.546 |
|
H24 |
C8 |
H25 |
107.624 |
|
H24 |
C8 |
H26 |
107.624 |
|
H25 |
C8 |
H26 |
107.546 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.