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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 C6H14 (Pentane, 3-methyl-)
1A' CS
1910171554
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 INChIKey=PFEOZHBOMNWTJB-UHFFFAOYSA-N
MP3=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1166 |
0.1782 |
0.0000 |
|
-0.1342 |
-0.1172 |
0.1166 |
| C2 |
-1.2368 |
0.8915 |
0.0000 |
|
-0.6713 |
-0.5866 |
-1.2368 |
| H3 |
0.9071 |
0.9444 |
0.0000 |
|
-0.7111 |
-0.6214 |
0.9071 |
| C4 |
0.3010 |
-0.6835 |
1.2555 |
|
1.3408 |
-0.4956 |
0.3010 |
| C5 |
0.3010 |
-0.6835 |
-1.2555 |
|
-0.3115 |
1.3951 |
0.3010 |
| C6 |
0.3010 |
0.0987 |
2.5692 |
|
1.6163 |
-1.9995 |
0.3010 |
| C7 |
0.3010 |
0.0987 |
-2.5692 |
|
-1.7650 |
1.8696 |
0.3010 |
| H8 |
-2.0530 |
0.1586 |
0.0000 |
|
-0.1194 |
-0.1044 |
-2.0530 |
| H9 |
-1.3545 |
1.5280 |
0.8819 |
|
-0.5702 |
-1.6695 |
-1.3545 |
| H10 |
-1.3545 |
1.5280 |
-0.8819 |
|
-1.7309 |
-0.3414 |
-1.3545 |
| H11 |
-0.4916 |
-1.4441 |
1.2812 |
|
1.9305 |
-0.0144 |
-0.4916 |
| H12 |
-0.4916 |
-1.4441 |
-1.2812 |
|
0.2443 |
1.9150 |
-0.4916 |
| H13 |
1.2495 |
-1.2287 |
1.1668 |
|
1.6930 |
-0.0700 |
1.2495 |
| H14 |
1.2495 |
-1.2287 |
-1.1668 |
|
0.1574 |
1.6871 |
1.2495 |
| H15 |
0.5260 |
-0.5632 |
3.4116 |
|
2.6691 |
-2.1982 |
0.5260 |
| H16 |
0.5260 |
-0.5632 |
-3.4116 |
|
-1.8209 |
2.9395 |
0.5260 |
| H17 |
1.0596 |
0.8892 |
2.5515 |
|
1.0095 |
-2.5064 |
1.0596 |
| H18 |
-0.6676 |
0.5671 |
2.7666 |
|
1.3935 |
-2.4564 |
-0.6676 |
| H19 |
1.0596 |
0.8892 |
-2.5515 |
|
-2.3485 |
1.3361 |
1.0596 |
| H20 |
-0.6676 |
0.5671 |
-2.7666 |
|
-2.2476 |
1.7100 |
-0.6676 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5299 |
1.1009 |
1.5339 |
1.5339 |
2.5770 |
2.5770 |
2.1697 |
2.1826 |
2.1826 |
2.1548 |
2.1548 |
2.1504 |
2.1504 |
3.5152 |
3.5152 |
2.8116 |
2.9018 |
2.8116 |
2.9018 |
| C2 |
1.5299 |
| 2.1446 |
2.5341 |
2.5341 |
3.0974 |
3.0974 |
1.0970 |
1.0940 |
1.0940 |
2.7662 |
2.7662 |
3.4697 |
3.4697 |
4.1065 |
4.1065 |
3.4328 |
2.8431 |
3.4328 |
2.8431 |
| H3 |
1.1009 |
2.1446 |
| 2.1433 |
2.1433 |
2.7719 |
2.7719 |
3.0626 |
2.4966 |
2.4966 |
3.0500 |
3.0500 |
2.4902 |
2.4902 |
3.7493 |
3.7493 |
2.5567 |
3.2056 |
2.5567 |
3.2056 |
| C4 |
1.5339 |
2.5341 |
2.1433 |
| 2.5109 |
1.5290 |
3.9038 |
2.7977 |
2.7876 |
3.4928 |
1.0988 |
2.7643 |
1.0976 |
2.6578 |
2.1712 |
4.6741 |
2.1745 |
2.1876 |
4.1883 |
4.3219 |
| C5 |
1.5339 |
2.5341 |
2.1433 |
2.5109 |
| 3.9038 |
1.5290 |
2.7977 |
3.4928 |
2.7876 |
2.7643 |
1.0988 |
2.6578 |
1.0976 |
4.6741 |
2.1712 |
4.1883 |
4.3219 |
2.1745 |
2.1876 |
| C6 |
2.5770 |
3.0974 |
2.7719 |
1.5290 |
3.9038 |
| 5.1384 |
3.4851 |
2.7623 |
4.0858 |
2.1605 |
4.2230 |
2.1514 |
4.0766 |
1.0948 |
6.0215 |
1.0957 |
1.0939 |
5.2366 |
5.4432 |
| C7 |
2.5770 |
3.0974 |
2.7719 |
3.9038 |
1.5290 |
5.1384 |
| 3.4851 |
4.0858 |
2.7623 |
4.2230 |
2.1605 |
4.0766 |
2.1514 |
6.0215 |
1.0948 |
5.2366 |
5.4432 |
1.0957 |
1.0939 |
| H8 |
2.1697 |
1.0970 |
3.0626 |
2.7977 |
2.7977 |
3.4851 |
3.4851 |
| 1.7723 |
1.7723 |
2.5784 |
2.5784 |
3.7673 |
3.7673 |
4.3372 |
4.3372 |
4.0905 |
3.1209 |
4.0905 |
3.1209 |
| H9 |
2.1826 |
1.0940 |
2.4966 |
2.7876 |
3.4928 |
2.7623 |
4.0858 |
1.7723 |
| 1.7638 |
3.1205 |
3.7759 |
3.8028 |
4.3101 |
3.7827 |
5.1326 |
3.0039 |
2.2242 |
4.2455 |
3.8349 |
| H10 |
2.1826 |
1.0940 |
2.4966 |
3.4928 |
2.7876 |
4.0858 |
2.7623 |
1.7723 |
1.7638 |
| 3.7759 |
3.1205 |
4.3101 |
3.8028 |
5.1326 |
3.7827 |
4.2455 |
3.8349 |
3.0039 |
2.2242 |
| H11 |
2.1548 |
2.7662 |
3.0500 |
1.0988 |
2.7643 |
2.1605 |
4.2230 |
2.5784 |
3.1205 |
3.7759 |
| 2.5623 |
1.7581 |
3.0117 |
2.5200 |
4.8820 |
3.0764 |
2.5065 |
4.7476 |
4.5233 |
| H12 |
2.1548 |
2.7662 |
3.0500 |
2.7643 |
1.0988 |
4.2230 |
2.1605 |
2.5784 |
3.7759 |
3.1205 |
2.5623 |
| 3.0117 |
1.7581 |
4.8820 |
2.5200 |
4.7476 |
4.5233 |
3.0764 |
2.5065 |
| H13 |
2.1504 |
3.4697 |
2.4902 |
1.0976 |
2.6578 |
2.1514 |
4.0766 |
3.7673 |
3.8028 |
4.3101 |
1.7581 |
3.0117 |
| 2.3335 |
2.4507 |
4.6827 |
2.5375 |
3.0757 |
4.2834 |
4.7299 |
| H14 |
2.1504 |
3.4697 |
2.4902 |
2.6578 |
1.0976 |
4.0766 |
2.1514 |
3.7673 |
4.3101 |
3.8028 |
3.0117 |
1.7581 |
2.3335 |
| 4.6827 |
2.4507 |
4.2834 |
4.7299 |
2.5375 |
3.0757 |
| H15 |
3.5152 |
4.1065 |
3.7493 |
2.1712 |
4.6741 |
1.0948 |
6.0215 |
4.3372 |
3.7827 |
5.1326 |
2.5200 |
4.8820 |
2.4507 |
4.6827 |
| 6.8232 |
1.7703 |
1.7659 |
6.1606 |
6.3932 |
| H16 |
3.5152 |
4.1065 |
3.7493 |
4.6741 |
2.1712 |
6.0215 |
1.0948 |
4.3372 |
5.1326 |
3.7827 |
4.8820 |
2.5200 |
4.6827 |
2.4507 |
6.8232 |
| 6.1606 |
6.3932 |
1.7703 |
1.7659 |
| H17 |
2.8116 |
3.4328 |
2.5567 |
2.1745 |
4.1883 |
1.0957 |
5.2366 |
4.0905 |
3.0039 |
4.2455 |
3.0764 |
4.7476 |
2.5375 |
4.2834 |
1.7703 |
6.1606 |
| 1.7701 |
5.1031 |
5.6008 |
| H18 |
2.9018 |
2.8431 |
3.2056 |
2.1876 |
4.3219 |
1.0939 |
5.4432 |
3.1209 |
2.2242 |
3.8349 |
2.5065 |
4.5233 |
3.0757 |
4.7299 |
1.7659 |
6.3932 |
1.7701 |
| 5.6008 |
5.5332 |
| H19 |
2.8116 |
3.4328 |
2.5567 |
4.1883 |
2.1745 |
5.2366 |
1.0957 |
4.0905 |
4.2455 |
3.0039 |
4.7476 |
3.0764 |
4.2834 |
2.5375 |
6.1606 |
1.7703 |
5.1031 |
5.6008 |
| 1.7701 |
| H20 |
2.9018 |
2.8431 |
3.2056 |
4.3219 |
2.1876 |
5.4432 |
1.0939 |
3.1209 |
3.8349 |
2.2242 |
4.5233 |
2.5065 |
4.7299 |
3.0757 |
6.3932 |
1.7659 |
5.6008 |
5.5332 |
1.7701 |
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Maximum atom distance is 6.8232Å
between atoms H15 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C6 |
114.573 |
|
C1 |
C5 |
C7 |
114.573 |
|
C2 |
C1 |
C4 |
111.612 |
|
C2 |
C1 |
C5 |
111.612 |
|
C4 |
C1 |
C5 |
109.870 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.286 |
|
C1 |
C2 |
H9 |
111.496 |
|
C1 |
C2 |
H10 |
111.496 |
|
C1 |
C4 |
H11 |
108.740 |
|
C1 |
C4 |
H13 |
108.471 |
|
C1 |
C5 |
H12 |
108.740 |
|
C1 |
C5 |
H14 |
108.471 |
|
C2 |
C1 |
H3 |
108.103 |
|
H3 |
C1 |
C4 |
107.735 |
|
H3 |
C1 |
C5 |
107.735 |
|
C4 |
C6 |
H15 |
110.599 |
|
C4 |
C6 |
H17 |
110.808 |
|
C4 |
C6 |
H18 |
111.969 |
|
C5 |
C7 |
H16 |
110.599 |
|
C5 |
C7 |
H19 |
110.808 |
|
C5 |
C7 |
H20 |
111.969 |
|
C6 |
C4 |
H11 |
109.515 |
|
C6 |
C4 |
H13 |
108.879 |
|
C7 |
C5 |
H12 |
109.515 |
|
C7 |
C5 |
H14 |
108.879 |
|
H8 |
C2 |
H9 |
107.980 |
|
H8 |
C2 |
H10 |
107.980 |
|
H9 |
C2 |
H10 |
107.449 |
|
H11 |
C4 |
H13 |
106.340 |
|
H12 |
C5 |
H14 |
106.340 |
|
H15 |
C6 |
H17 |
107.836 |
|
H15 |
C6 |
H18 |
107.580 |
|
H16 |
C7 |
H19 |
107.836 |
|
H16 |
C7 |
H20 |
107.580 |
|
H17 |
C6 |
H18 |
107.884 |
|
H19 |
C7 |
H20 |
107.884 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.