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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
MP2/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.8238 |
-0.8803 |
-0.0207 |
|
2.8257 |
-0.8740 |
0.0158 |
| C2 |
-1.6372 |
0.0269 |
-0.3539 |
|
1.6379 |
0.0311 |
0.3502 |
| C3 |
-0.3347 |
-0.5849 |
0.1754 |
|
0.3356 |
-0.5844 |
-0.1752 |
| C4 |
0.9319 |
0.1995 |
-0.1707 |
|
-0.9320 |
0.1977 |
0.1724 |
| C5 |
2.2121 |
-0.5433 |
0.2150 |
|
-2.2114 |
-0.5485 |
-0.2092 |
| C6 |
3.4764 |
0.2568 |
-0.0998 |
|
-3.4767 |
0.2493 |
0.1071 |
| C7 |
-1.8724 |
1.4350 |
0.1971 |
|
1.8688 |
1.4388 |
-0.2036 |
| H8 |
-3.7551 |
-0.4831 |
-0.4377 |
|
3.7571 |
-0.4741 |
0.4301 |
| H9 |
-2.6733 |
-1.8894 |
-0.4182 |
|
2.6783 |
-1.8828 |
0.4153 |
| H10 |
-2.9462 |
-0.9581 |
1.0661 |
|
2.9459 |
-0.9534 |
-1.0711 |
| H11 |
-1.5533 |
0.0944 |
-1.4484 |
|
1.5563 |
0.1001 |
1.4448 |
| H12 |
-0.4122 |
-0.6875 |
1.2682 |
|
0.4109 |
-0.6886 |
-1.2680 |
| H13 |
-0.2377 |
-1.6029 |
-0.2273 |
|
0.2418 |
-1.6020 |
0.2294 |
| H14 |
0.9453 |
0.4053 |
-1.2505 |
|
-0.9434 |
0.4053 |
1.2519 |
| H15 |
0.9229 |
1.1725 |
0.3357 |
|
-0.9262 |
1.1699 |
-0.3356 |
| H16 |
2.1791 |
-0.7767 |
1.2868 |
|
-2.1802 |
-0.7835 |
-1.2807 |
| H17 |
2.2410 |
-1.5042 |
-0.3140 |
|
-2.2370 |
-1.5086 |
0.3214 |
| H18 |
4.3799 |
-0.2939 |
0.1784 |
|
-4.3796 |
-0.3038 |
-0.1682 |
| H19 |
3.5334 |
0.4826 |
-1.1696 |
|
-3.5318 |
0.4767 |
1.1767 |
| H20 |
3.4779 |
1.2068 |
0.4443 |
|
-3.4816 |
1.1985 |
-0.4385 |
| H21 |
-1.8844 |
1.4129 |
1.2938 |
|
1.8784 |
1.4149 |
-1.3002 |
| H22 |
-1.0946 |
2.1350 |
-0.1204 |
|
1.0902 |
2.1376 |
0.1145 |
| H23 |
-2.8364 |
1.8278 |
-0.1428 |
|
2.8327 |
1.8343 |
0.1335 |
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 |
|
1.5303 |
2.5141 |
3.9107 |
5.0526 |
6.4024 |
2.5126 |
1.0950 |
1.0950 |
1.0964 |
2.1453 |
2.7412 |
2.6930 |
4.1678 |
4.2870 |
5.1719 |
5.1115 |
7.2302 |
6.6023 |
6.6546 |
2.8051 |
3.4773 |
2.7109 |
| C2 |
1.5303 |
|
1.5332 |
2.5814 |
3.9327 |
5.1250 |
1.5303 |
2.1801 |
2.1794 |
2.1679 |
1.0999 |
2.1546 |
2.1519 |
2.7597 |
2.8882 |
4.2310 |
4.1697 |
6.0491 |
5.2544 |
5.3098 |
2.1672 |
2.1892 |
2.1739 |
| C3 |
2.5141 |
1.5332 |
|
1.5295 |
2.5475 |
3.9126 |
2.5387 |
3.4764 |
2.7428 |
2.7843 |
2.1409 |
1.1003 |
1.0990 |
2.1569 |
2.1669 |
2.7552 |
2.7783 |
4.7236 |
4.2321 |
4.2212 |
2.7646 |
2.8394 |
3.4901 |
| C4 |
3.9107 |
2.5814 |
1.5295 |
|
1.5295 |
2.5461 |
3.0864 |
4.7440 |
4.1739 |
4.2319 |
2.7965 |
2.1595 |
2.1494 |
1.0993 |
1.0969 |
2.1523 |
2.1533 |
3.5005 |
2.8010 |
2.8062 |
3.3983 |
2.8027 |
4.1052 |
| C5 |
5.0526 |
3.9327 |
2.5475 |
1.5295 |
|
1.5289 |
4.5384 |
6.0031 |
5.1068 |
5.2444 |
4.1656 |
2.8314 |
2.7056 |
2.1570 |
2.1496 |
1.0974 |
1.0972 |
2.1824 |
2.1715 |
2.1721 |
4.6661 |
4.2685 |
5.5891 |
| C6 |
6.4024 |
5.1250 |
3.9126 |
2.5461 |
1.5289 |
| 5.4850 |
7.2771 |
6.5211 |
6.6396 |
5.2099 |
4.2289 |
4.1556 |
2.7844 |
2.7475 |
2.1618 |
2.1617 |
1.0941 |
1.0949 |
1.0948 |
5.6583 |
4.9418 |
6.5055 |
| C7 |
2.5126 |
1.5303 |
2.5387 |
3.0864 |
4.5384 |
5.4850 |
| 2.7617 |
3.4745 |
2.7632 |
2.1464 |
2.7901 |
3.4758 |
3.3309 |
2.8110 |
4.7427 |
5.0813 |
6.4869 |
5.6566 |
5.3609 |
1.0969 |
1.0934 |
1.0951 |
| H8 |
1.0950 |
2.1801 |
3.4764 |
4.7440 |
6.0031 |
7.2771 |
2.7617 |
| 1.7744 |
1.7724 |
2.4906 |
3.7586 |
3.6973 |
4.8522 |
5.0222 |
6.1866 |
6.0837 |
8.1605 |
7.3886 |
7.4800 |
3.1768 |
3.7461 |
2.5043 |
| H9 |
1.0950 |
2.1794 |
2.7428 |
4.1739 |
5.1068 |
6.5211 |
3.4745 |
1.7744 |
| 1.7734 |
2.5002 |
3.0661 |
2.4597 |
4.3648 |
4.7828 |
5.2621 |
4.9304 |
7.2559 |
6.6868 |
6.9403 |
3.8024 |
4.3332 |
3.7310 |
| H10 |
1.0964 |
2.1679 |
2.7843 |
4.2319 |
5.2444 |
6.6396 |
2.7632 |
1.7724 |
1.7734 |
| 3.0611 |
2.5564 |
3.0699 |
4.7295 |
4.4769 |
5.1332 |
5.3953 |
7.4094 |
7.0042 |
6.8075 |
2.6078 |
3.7952 |
3.0389 |
| H11 |
2.1453 |
1.0999 |
2.1409 |
2.7965 |
4.1656 |
5.2099 |
2.1464 |
2.4906 |
2.5002 |
3.0611 |
| 3.0485 |
2.4703 |
2.5256 |
3.2368 |
4.7086 |
4.2707 |
6.1645 |
5.1091 |
5.4894 |
3.0607 |
2.4776 |
2.5211 |
| H12 |
2.7412 |
2.1546 |
1.1003 |
2.1595 |
2.8314 |
4.2289 |
2.7901 |
3.7586 |
3.0661 |
2.5564 |
3.0485 |
| 1.7621 |
3.0628 |
2.4721 |
2.5929 |
3.1953 |
4.9302 |
4.7833 |
4.4046 |
2.5651 |
3.2187 |
3.7676 |
| H13 |
2.6930 |
2.1519 |
1.0990 |
2.1494 |
2.7056 |
4.1556 |
3.4758 |
3.6973 |
2.4597 |
3.0699 |
2.4703 |
1.7621 |
| 2.5454 |
3.0605 |
2.9692 |
2.4822 |
4.8167 |
4.4112 |
4.7065 |
3.7577 |
3.8363 |
4.3047 |
| H14 |
4.1678 |
2.7597 |
2.1569 |
1.0993 |
2.1570 |
2.7844 |
3.3309 |
4.8522 |
4.3648 |
4.7295 |
2.5256 |
3.0628 |
2.5454 |
| 1.7621 |
3.0589 |
2.4904 |
3.7852 |
2.5906 |
3.1510 |
3.9364 |
2.9034 |
4.1895 |
| H15 |
4.2870 |
2.8882 |
2.1669 |
1.0969 |
2.1496 |
2.7475 |
2.8110 |
5.0222 |
4.7828 |
4.4769 |
3.2368 |
2.4721 |
3.0605 |
1.7621 |
| 2.5063 |
3.0535 |
3.7585 |
3.0914 |
2.5576 |
2.9760 |
2.2814 |
3.8459 |
| H16 |
5.1719 |
4.2310 |
2.7552 |
2.1523 |
1.0974 |
2.1618 |
4.7427 |
6.1866 |
5.2621 |
5.1332 |
4.7086 |
2.5929 |
2.9692 |
3.0589 |
2.5063 |
| 1.7594 |
2.5110 |
3.0747 |
2.5162 |
4.6159 |
4.6016 |
5.8294 |
| H17 |
5.1115 |
4.1697 |
2.7783 |
2.1533 |
1.0972 |
2.1617 |
5.0813 |
6.0837 |
4.9304 |
5.3953 |
4.2707 |
3.1953 |
2.4822 |
2.4904 |
3.0535 |
1.7594 |
| 2.5064 |
2.5198 |
3.0748 |
5.3022 |
4.9403 |
6.0755 |
| H18 |
7.2302 |
6.0491 |
4.7236 |
3.5005 |
2.1824 |
1.0941 |
6.4869 |
8.1605 |
7.2559 |
7.4094 |
6.1645 |
4.9302 |
4.8167 |
3.7852 |
3.7585 |
2.5110 |
2.5064 |
| 1.7711 |
1.7710 |
6.5878 |
5.9966 |
7.5286 |
| H19 |
6.6023 |
5.2544 |
4.2321 |
2.8010 |
2.1715 |
1.0949 |
5.6566 |
7.3886 |
6.6868 |
7.0042 |
5.1091 |
4.7833 |
4.4112 |
2.5906 |
3.0914 |
3.0747 |
2.5198 |
1.7711 |
| 1.7698 |
6.0238 |
5.0249 |
6.5908 |
| H20 |
6.6546 |
5.3098 |
4.2212 |
2.8062 |
2.1721 |
1.0948 |
5.3609 |
7.4800 |
6.9403 |
6.8075 |
5.4894 |
4.4046 |
4.7065 |
3.1510 |
2.5576 |
2.5162 |
3.0748 |
1.7710 |
1.7698 |
| 5.4331 |
4.6998 |
6.3719 |
| H21 |
2.8051 |
2.1672 |
2.7646 |
3.3983 |
4.6661 |
5.6583 |
1.0969 |
3.1768 |
3.8024 |
2.6078 |
3.0607 |
2.5651 |
3.7577 |
3.9364 |
2.9760 |
4.6159 |
5.3022 |
6.5878 |
6.0238 |
5.4331 |
| 1.7734 |
1.7726 |
| H22 |
3.4773 |
2.1892 |
2.8394 |
2.8027 |
4.2685 |
4.9418 |
1.0934 |
3.7461 |
4.3332 |
3.7952 |
2.4776 |
3.2187 |
3.8363 |
2.9034 |
2.2814 |
4.6016 |
4.9403 |
5.9966 |
5.0249 |
4.6998 |
1.7734 |
| 1.7688 |
| H23 |
2.7109 |
2.1739 |
3.4901 |
4.1052 |
5.5891 |
6.5055 |
1.0951 |
2.5043 |
3.7310 |
3.0389 |
2.5211 |
3.7676 |
4.3047 |
4.1895 |
3.8459 |
5.8294 |
6.0755 |
7.5286 |
6.5908 |
6.3719 |
1.7726 |
1.7688 |
|
Maximum atom distance is 8.1605Å
between atoms H8 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.301 |
|
C1 |
C2 |
C7 |
110.361 |
|
C2 |
C3 |
C4 |
114.883 |
|
C3 |
C2 |
C7 |
111.927 |
|
C3 |
C4 |
C5 |
112.772 |
|
C4 |
C5 |
C6 |
112.709 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
108.190 |
|
C2 |
C1 |
H8 |
111.194 |
|
C2 |
C1 |
H9 |
111.142 |
|
C2 |
C1 |
H10 |
110.150 |
|
C2 |
C3 |
H12 |
108.678 |
|
C2 |
C3 |
H13 |
108.546 |
|
C2 |
C7 |
H21 |
110.063 |
|
C2 |
C7 |
H22 |
112.034 |
|
C2 |
C7 |
H23 |
110.707 |
|
C3 |
C2 |
H11 |
107.652 |
|
C3 |
C4 |
H14 |
109.166 |
|
C3 |
C4 |
H15 |
110.096 |
|
C4 |
C3 |
H12 |
109.319 |
|
C4 |
C3 |
H13 |
108.602 |
|
C4 |
C5 |
H16 |
108.924 |
|
C4 |
C5 |
H17 |
109.011 |
|
C5 |
C4 |
H14 |
109.174 |
|
C5 |
C4 |
H15 |
108.741 |
|
C5 |
C6 |
H18 |
111.538 |
|
C5 |
C6 |
H19 |
110.621 |
|
C5 |
C6 |
H20 |
110.670 |
|
C6 |
C5 |
H16 |
109.710 |
|
C6 |
C5 |
H17 |
109.709 |
|
C7 |
C2 |
H11 |
108.278 |
|
H8 |
C1 |
H9 |
108.234 |
|
H8 |
C1 |
H10 |
107.957 |
|
H9 |
C1 |
H10 |
108.045 |
|
H12 |
C3 |
H13 |
106.485 |
|
H14 |
C4 |
H15 |
106.706 |
|
H16 |
C5 |
H17 |
106.586 |
|
H18 |
C6 |
H19 |
108.015 |
|
H18 |
C6 |
H20 |
108.013 |
|
H19 |
C6 |
H20 |
107.850 |
|
H21 |
C7 |
H22 |
108.123 |
|
H21 |
C7 |
H23 |
107.930 |
|
H22 |
C7 |
H23 |
107.847 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.