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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 C7H16 (2-methylhexane)
1A C1
1910171554
InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3 INChIKey=GXDHCNNESPLIKD-UHFFFAOYSA-N
B3LYP/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.8458 |
-0.9106 |
-0.0428 |
|
2.8480 |
-0.9038 |
0.0377 |
| C2 |
-1.6559 |
0.0312 |
-0.3570 |
|
1.6567 |
0.0358 |
0.3529 |
| C3 |
-0.3348 |
-0.5720 |
0.1939 |
|
0.3357 |
-0.5715 |
-0.1937 |
| C4 |
0.9526 |
0.1932 |
-0.2029 |
|
-0.9525 |
0.1913 |
0.2048 |
| C5 |
2.2441 |
-0.5226 |
0.2655 |
|
-2.2434 |
-0.5284 |
-0.2591 |
| C6 |
3.5283 |
0.2494 |
-0.1249 |
|
-3.5286 |
0.2413 |
0.1329 |
| C7 |
-1.9348 |
1.4450 |
0.2140 |
|
1.9308 |
1.4492 |
-0.2213 |
| H8 |
-3.7928 |
-0.5121 |
-0.4485 |
|
3.7950 |
-0.5023 |
0.4403 |
| H9 |
-2.6890 |
-1.9161 |
-0.4733 |
|
2.6947 |
-1.9088 |
0.4704 |
| H10 |
-2.9734 |
-1.0295 |
1.0491 |
|
2.9733 |
-1.0244 |
-1.0543 |
| H11 |
-1.5621 |
0.1145 |
-1.4570 |
|
1.5653 |
0.1209 |
1.4530 |
| H12 |
-0.4001 |
-0.6352 |
1.2979 |
|
0.3985 |
-0.6366 |
-1.2977 |
| H13 |
-0.2465 |
-1.6142 |
-0.1706 |
|
0.2507 |
-1.6133 |
0.1730 |
| H14 |
0.9827 |
0.3165 |
-1.3032 |
|
-0.9803 |
0.3166 |
1.3050 |
| H15 |
0.9355 |
1.2129 |
0.2246 |
|
-0.9389 |
1.2102 |
-0.2246 |
| H16 |
2.2116 |
-0.6552 |
1.3634 |
|
-2.2133 |
-0.6630 |
-1.3569 |
| H17 |
2.2774 |
-1.5392 |
-0.1702 |
|
-2.2734 |
-1.5443 |
0.1786 |
| H18 |
4.4373 |
-0.2761 |
0.2178 |
|
-4.4371 |
-0.2870 |
-0.2066 |
| H19 |
3.6006 |
0.3693 |
-1.2214 |
|
-3.5985 |
0.3631 |
1.2293 |
| H20 |
3.5340 |
1.2604 |
0.3220 |
|
-3.5378 |
1.2514 |
-0.3159 |
| H21 |
-2.0080 |
1.4131 |
1.3174 |
|
2.0015 |
1.4154 |
-1.3248 |
| H22 |
-1.1403 |
2.1635 |
-0.0504 |
|
1.1353 |
2.1663 |
0.0437 |
| H23 |
-2.8890 |
1.8464 |
-0.1724 |
|
2.8850 |
1.8535 |
0.1620 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
H23 |
| C1 |
|
1.5497 |
2.5447 |
3.9587 |
5.1139 |
6.4793 |
2.5386 |
1.1046 |
1.1049 |
1.1057 |
2.1676 |
2.8026 |
2.6958 |
4.2132 |
4.3450 |
5.2555 |
5.1632 |
7.3153 |
6.6770 |
6.7489 |
2.8198 |
3.5155 |
2.7604 |
| C2 |
1.5497 |
|
1.5532 |
2.6180 |
3.9880 |
5.1940 |
1.5500 |
2.2068 |
2.2074 |
2.1995 |
1.1071 |
2.1816 |
2.1745 |
2.8176 |
2.9069 |
4.2882 |
4.2393 |
6.1279 |
5.3378 |
5.3765 |
2.1993 |
2.2151 |
2.2021 |
| C3 |
2.5447 |
1.5532 |
|
1.5493 |
2.5803 |
3.9623 |
2.5746 |
3.5176 |
2.7918 |
2.8112 |
2.1686 |
1.1077 |
1.1077 |
2.1833 |
2.1910 |
2.8034 |
2.8093 |
4.7813 |
4.2868 |
4.2827 |
2.8288 |
2.8621 |
3.5364 |
| C4 |
3.9587 |
2.6180 |
1.5493 |
|
1.5491 |
2.5776 |
3.1745 |
4.8037 |
4.2170 |
4.2983 |
2.8111 |
2.1837 |
2.1692 |
1.1076 |
1.1058 |
2.1814 |
2.1812 |
3.5412 |
2.8426 |
2.8423 |
3.5446 |
2.8784 |
4.1823 |
| C5 |
5.1139 |
3.9880 |
2.5803 |
1.5491 |
|
1.5485 |
4.6192 |
6.0789 |
5.1791 |
5.3002 |
4.2260 |
2.8408 |
2.7540 |
2.1809 |
2.1739 |
1.1064 |
1.1065 |
2.2075 |
2.2015 |
2.2014 |
4.7889 |
4.3323 |
5.6703 |
| C6 |
6.4793 |
5.1940 |
3.9623 |
2.5776 |
1.5485 |
| 5.6027 |
7.3677 |
6.5929 |
6.7295 |
5.2635 |
4.2708 |
4.2100 |
2.8059 |
2.7880 |
2.1834 |
2.1831 |
1.1044 |
1.1054 |
1.1054 |
5.8383 |
5.0463 |
6.6132 |
| C7 |
2.5386 |
1.5500 |
2.5746 |
3.1745 |
4.6192 |
5.6027 |
| 2.7787 |
3.5125 |
2.8105 |
2.1682 |
2.8030 |
3.5153 |
3.4766 |
2.8797 |
4.7880 |
5.1765 |
6.6004 |
5.8187 |
5.4730 |
1.1062 |
1.1034 |
1.1049 |
| H8 |
1.1046 |
2.2068 |
3.5176 |
4.8037 |
6.0789 |
7.3677 |
2.7787 |
| 1.7860 |
1.7838 |
2.5270 |
3.8177 |
3.7240 |
4.9216 |
5.0779 |
6.2735 |
6.1628 |
8.2603 |
7.4857 |
7.5774 |
3.1639 |
3.7886 |
2.5408 |
| H9 |
1.1049 |
2.2074 |
2.7918 |
4.2170 |
5.1791 |
6.5929 |
3.5125 |
1.7860 |
| 1.7845 |
2.5221 |
3.1649 |
2.4797 |
4.3766 |
4.8389 |
5.3833 |
4.9899 |
7.3451 |
6.7337 |
7.0320 |
3.8410 |
4.3841 |
3.7797 |
| H10 |
1.1057 |
2.1995 |
2.8112 |
4.2983 |
5.3002 |
6.7295 |
2.8105 |
1.7838 |
1.7845 |
| 3.0953 |
2.6151 |
3.0439 |
4.7954 |
4.5812 |
5.2080 |
5.4145 |
7.4951 |
7.0943 |
6.9367 |
2.6401 |
3.8425 |
3.1257 |
| H11 |
2.1676 |
1.1071 |
2.1686 |
2.8111 |
4.2260 |
5.2635 |
2.1682 |
2.5270 |
2.5221 |
3.0953 |
| 3.0824 |
2.5247 |
2.5574 |
3.2050 |
4.7737 |
4.3740 |
6.2410 |
5.1743 |
5.5180 |
3.0955 |
2.5209 |
2.5318 |
| H12 |
2.8026 |
2.1816 |
1.1077 |
2.1837 |
2.8408 |
4.2708 |
2.8030 |
3.8177 |
3.1649 |
2.6151 |
3.0824 |
| 1.7716 |
3.0958 |
2.5202 |
2.6127 |
3.1847 |
4.9695 |
4.8334 |
4.4747 |
2.6040 |
3.1935 |
3.8097 |
| H13 |
2.6958 |
2.1745 |
1.1077 |
2.1692 |
2.7540 |
4.2100 |
3.5153 |
3.7240 |
2.4797 |
3.0439 |
2.5247 |
1.7716 |
| 2.5538 |
3.0896 |
3.0521 |
2.5250 |
4.8866 |
4.4541 |
4.7748 |
3.8054 |
3.8839 |
4.3541 |
| H14 |
4.2132 |
2.8176 |
2.1833 |
1.1076 |
2.1809 |
2.8059 |
3.4766 |
4.9216 |
4.3766 |
4.7954 |
2.5574 |
3.0958 |
2.5538 |
| 1.7720 |
3.0929 |
2.5306 |
3.8209 |
2.6197 |
3.1689 |
4.1248 |
3.0802 |
4.3138 |
| H15 |
4.3450 |
2.9069 |
2.1910 |
1.1058 |
2.1739 |
2.7880 |
2.8797 |
5.0779 |
4.8389 |
4.5812 |
3.2050 |
2.5202 |
3.0896 |
1.7720 |
| 2.5329 |
3.0872 |
3.8052 |
3.1472 |
2.6008 |
3.1462 |
2.2996 |
3.8969 |
| H16 |
5.2555 |
4.2882 |
2.8034 |
2.1814 |
1.1064 |
2.1834 |
4.7880 |
6.2735 |
5.3833 |
5.2080 |
4.7737 |
2.6127 |
3.0521 |
3.0929 |
2.5329 |
| 1.7714 |
2.5317 |
3.1081 |
2.5501 |
4.6995 |
4.6022 |
5.8850 |
| H17 |
5.1632 |
4.2393 |
2.8093 |
2.1812 |
1.1065 |
2.1831 |
5.1765 |
6.1628 |
4.9899 |
5.4145 |
4.3740 |
3.1847 |
2.5250 |
2.5306 |
3.0872 |
1.7714 |
| 2.5320 |
2.5492 |
3.1079 |
5.4124 |
5.0404 |
6.1769 |
| H18 |
7.3153 |
6.1279 |
4.7813 |
3.5412 |
2.2075 |
1.1044 |
6.6004 |
8.2603 |
7.3451 |
7.4951 |
6.2410 |
4.9695 |
4.8866 |
3.8209 |
3.8052 |
2.5317 |
2.5320 |
| 1.7854 |
1.7854 |
6.7531 |
6.0937 |
7.6375 |
| H19 |
6.6770 |
5.3378 |
4.2868 |
2.8426 |
2.2015 |
1.1054 |
5.8187 |
7.4857 |
6.7337 |
7.0943 |
5.1743 |
4.8334 |
4.4541 |
2.6197 |
3.1472 |
3.1081 |
2.5492 |
1.7854 |
| 1.7834 |
6.2443 |
5.2025 |
6.7377 |
| H20 |
6.7489 |
5.3765 |
4.2827 |
2.8423 |
2.2014 |
1.1054 |
5.4730 |
7.5774 |
7.0320 |
6.9367 |
5.5180 |
4.4747 |
4.7748 |
3.1689 |
2.6008 |
2.5501 |
3.1079 |
1.7854 |
1.7834 |
| 5.6328 |
4.7753 |
6.4686 |
| H21 |
2.8198 |
2.1993 |
2.8288 |
3.5446 |
4.7889 |
5.8383 |
1.1062 |
3.1639 |
3.8410 |
2.6401 |
3.0955 |
2.6040 |
3.8054 |
4.1248 |
3.1462 |
4.6995 |
5.4124 |
6.7531 |
6.2443 |
5.6328 |
| 1.7852 |
1.7841 |
| H22 |
3.5155 |
2.2151 |
2.8621 |
2.8784 |
4.3323 |
5.0463 |
1.1034 |
3.7886 |
4.3841 |
3.8425 |
2.5209 |
3.1935 |
3.8839 |
3.0802 |
2.2996 |
4.6022 |
5.0404 |
6.0937 |
5.2025 |
4.7753 |
1.7852 |
| 1.7814 |
| H23 |
2.7604 |
2.2021 |
3.5364 |
4.1823 |
5.6703 |
6.6132 |
1.1049 |
2.5408 |
3.7797 |
3.1257 |
2.5318 |
3.8097 |
4.3541 |
4.3138 |
3.8969 |
5.8850 |
6.1769 |
7.6375 |
6.7377 |
6.4686 |
1.7841 |
1.7814 |
|
Maximum atom distance is 8.2603Å
between atoms H8 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.190 |
|
C1 |
C2 |
C7 |
109.968 |
|
C2 |
C3 |
C4 |
115.094 |
|
C3 |
C2 |
C7 |
112.123 |
|
C3 |
C4 |
C5 |
112.774 |
|
C4 |
C5 |
C6 |
112.635 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
108.193 |
|
C2 |
C1 |
H8 |
111.381 |
|
C2 |
C1 |
H9 |
111.417 |
|
C2 |
C1 |
H10 |
110.741 |
|
C2 |
C3 |
H12 |
108.994 |
|
C2 |
C3 |
H13 |
108.452 |
|
C2 |
C7 |
H21 |
110.669 |
|
C2 |
C7 |
H22 |
112.094 |
|
C2 |
C7 |
H23 |
110.972 |
|
C3 |
C2 |
H11 |
108.032 |
|
C3 |
C4 |
H14 |
109.392 |
|
C3 |
C4 |
H15 |
110.097 |
|
C4 |
C3 |
H12 |
109.418 |
|
C4 |
C3 |
H13 |
108.312 |
|
C4 |
C5 |
H16 |
109.330 |
|
C4 |
C5 |
H17 |
109.305 |
|
C5 |
C4 |
H14 |
109.217 |
|
C5 |
C4 |
H15 |
108.788 |
|
C5 |
C6 |
H18 |
111.539 |
|
C5 |
C6 |
H19 |
111.003 |
|
C5 |
C6 |
H20 |
110.996 |
|
C6 |
C5 |
H16 |
109.527 |
|
C6 |
C5 |
H17 |
109.497 |
|
C7 |
C2 |
H11 |
108.216 |
|
H8 |
C1 |
H9 |
107.866 |
|
H8 |
C1 |
H10 |
107.609 |
|
H9 |
C1 |
H10 |
107.653 |
|
H12 |
C3 |
H13 |
106.198 |
|
H14 |
C4 |
H15 |
106.365 |
|
H16 |
C5 |
H17 |
106.351 |
|
H18 |
C6 |
H19 |
107.797 |
|
H18 |
C6 |
H20 |
107.785 |
|
H19 |
C6 |
H20 |
107.547 |
|
H21 |
C7 |
H22 |
107.787 |
|
H21 |
C7 |
H23 |
107.584 |
|
H22 |
C7 |
H23 |
107.546 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.