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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.
picture of Octane
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.