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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 C7H16 (heptane)
1A1 C2V
1910171554
InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 INChIKey=IMNFDUFMRHMDMM-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4985 |
|
0.4985 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2920 |
-0.3468 |
|
-0.3468 |
0.0000 |
1.2920 |
| C3 |
0.0000 |
-1.2920 |
-0.3468 |
|
-0.3468 |
0.0000 |
-1.2920 |
| C4 |
0.0000 |
2.5849 |
0.4975 |
|
0.4975 |
0.0000 |
2.5849 |
| C5 |
0.0000 |
-2.5849 |
0.4975 |
|
0.4975 |
0.0000 |
-2.5849 |
| C6 |
0.0000 |
3.8704 |
-0.3548 |
|
-0.3548 |
0.0000 |
3.8704 |
| C7 |
0.0000 |
-3.8704 |
-0.3548 |
|
-0.3548 |
0.0000 |
-3.8704 |
| H8 |
-0.8825 |
0.0000 |
1.1653 |
|
1.1653 |
-0.8825 |
0.0000 |
| H9 |
0.8825 |
0.0000 |
1.1653 |
|
1.1653 |
0.8825 |
0.0000 |
| H10 |
-0.8824 |
1.2926 |
-1.0139 |
|
-1.0139 |
-0.8824 |
1.2926 |
| H11 |
0.8824 |
1.2926 |
-1.0139 |
|
-1.0139 |
0.8824 |
1.2926 |
| H12 |
0.8824 |
-1.2926 |
-1.0139 |
|
-1.0139 |
0.8824 |
-1.2926 |
| H13 |
-0.8824 |
-1.2926 |
-1.0139 |
|
-1.0139 |
-0.8824 |
-1.2926 |
| H14 |
0.8821 |
2.5842 |
1.1634 |
|
1.1634 |
0.8821 |
2.5842 |
| H15 |
-0.8821 |
2.5842 |
1.1634 |
|
1.1634 |
-0.8821 |
2.5842 |
| H16 |
-0.8821 |
-2.5842 |
1.1634 |
|
1.1634 |
-0.8821 |
-2.5842 |
| H17 |
0.8821 |
-2.5842 |
1.1634 |
|
1.1634 |
0.8821 |
-2.5842 |
| H18 |
0.0000 |
4.7731 |
0.2765 |
|
0.2765 |
0.0000 |
4.7731 |
| H19 |
0.8888 |
3.9175 |
-1.0058 |
|
-1.0058 |
0.8888 |
3.9175 |
| H20 |
-0.8888 |
3.9175 |
-1.0058 |
|
-1.0058 |
-0.8888 |
3.9175 |
| H21 |
0.0000 |
-4.7731 |
0.2765 |
|
0.2765 |
0.0000 |
-4.7731 |
| H22 |
-0.8888 |
-3.9175 |
-1.0058 |
|
-1.0058 |
-0.8888 |
-3.9175 |
| H23 |
0.8888 |
-3.9175 |
-1.0058 |
|
-1.0058 |
0.8888 |
-3.9175 |
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 |
|
1.5439 |
1.5439 |
2.5849 |
2.5849 |
3.9633 |
3.9633 |
1.1061 |
1.1061 |
2.1764 |
2.1764 |
2.1764 |
2.1764 |
2.8104 |
2.8104 |
2.8104 |
2.8104 |
4.7782 |
4.2894 |
4.2894 |
4.7782 |
4.2894 |
4.2894 |
| C2 |
1.5439 |
| 2.5840 |
1.5441 |
3.9677 |
2.5784 |
5.1624 |
2.1759 |
2.1759 |
1.1062 |
1.1062 |
2.8114 |
2.8114 |
2.1745 |
2.1745 |
4.2525 |
4.2525 |
3.5364 |
2.8491 |
2.8491 |
6.0970 |
5.3257 |
5.3257 |
| C3 |
1.5439 |
2.5840 |
| 3.9677 |
1.5441 |
5.1624 |
2.5784 |
2.1759 |
2.1759 |
2.8114 |
2.8114 |
1.1062 |
1.1062 |
4.2525 |
4.2525 |
2.1745 |
2.1745 |
6.0970 |
5.3257 |
5.3257 |
3.5364 |
2.8491 |
2.8491 |
| C4 |
2.5849 |
1.5441 |
3.9677 |
| 5.1697 |
1.5424 |
6.5113 |
2.8118 |
2.8118 |
2.1755 |
2.1755 |
4.2542 |
4.2542 |
1.1052 |
1.1052 |
5.2859 |
5.2859 |
2.1993 |
2.1967 |
2.1967 |
7.3612 |
6.7328 |
6.7328 |
| C5 |
2.5849 |
3.9677 |
1.5441 |
5.1697 |
| 6.5113 |
1.5424 |
2.8118 |
2.8118 |
4.2542 |
4.2542 |
2.1755 |
2.1755 |
5.2859 |
5.2859 |
1.1052 |
1.1052 |
7.3612 |
6.7328 |
6.7328 |
2.1993 |
2.1967 |
2.1967 |
| C6 |
3.9633 |
2.5784 |
5.1624 |
1.5424 |
6.5113 |
| 7.7407 |
4.2508 |
4.2508 |
2.8032 |
2.8032 |
5.2792 |
5.2792 |
2.1766 |
2.1766 |
6.6891 |
6.6891 |
1.1015 |
1.1027 |
1.1027 |
8.6664 |
7.8654 |
7.8654 |
| C7 |
3.9633 |
5.1624 |
2.5784 |
6.5113 |
1.5424 |
7.7407 |
| 4.2508 |
4.2508 |
5.2792 |
5.2792 |
2.8032 |
2.8032 |
6.6891 |
6.6891 |
2.1766 |
2.1766 |
8.6664 |
7.8654 |
7.8654 |
1.1015 |
1.1027 |
1.1027 |
| H8 |
1.1061 |
2.1759 |
2.1759 |
2.8118 |
2.8118 |
4.2508 |
4.2508 |
| 1.7651 |
2.5337 |
3.0878 |
3.0878 |
2.5337 |
3.1292 |
2.5842 |
2.5842 |
3.1292 |
4.9347 |
4.8164 |
4.4788 |
4.9347 |
4.4788 |
4.8164 |
| H9 |
1.1061 |
2.1759 |
2.1759 |
2.8118 |
2.8118 |
4.2508 |
4.2508 |
1.7651 |
| 3.0878 |
2.5337 |
2.5337 |
3.0878 |
2.5842 |
3.1292 |
3.1292 |
2.5842 |
4.9347 |
4.4788 |
4.8164 |
4.9347 |
4.8164 |
4.4788 |
| H10 |
2.1764 |
1.1062 |
2.8114 |
2.1755 |
4.2542 |
2.8032 |
5.2792 |
2.5337 |
3.0878 |
| 1.7648 |
3.1302 |
2.5853 |
3.0858 |
2.5316 |
4.4464 |
4.7837 |
3.8154 |
3.1666 |
2.6249 |
6.2639 |
5.2101 |
5.5030 |
| H11 |
2.1764 |
1.1062 |
2.8114 |
2.1755 |
4.2542 |
2.8032 |
5.2792 |
3.0878 |
2.5337 |
1.7648 |
| 2.5853 |
3.1302 |
2.5316 |
3.0858 |
4.7837 |
4.4464 |
3.8154 |
2.6249 |
3.1666 |
6.2639 |
5.5030 |
5.2101 |
| H12 |
2.1764 |
2.8114 |
1.1062 |
4.2542 |
2.1755 |
5.2792 |
2.8032 |
3.0878 |
2.5337 |
3.1302 |
2.5853 |
| 1.7648 |
4.4464 |
4.7837 |
3.0858 |
2.5316 |
6.2639 |
5.2101 |
5.5030 |
3.8154 |
3.1666 |
2.6249 |
| H13 |
2.1764 |
2.8114 |
1.1062 |
4.2542 |
2.1755 |
5.2792 |
2.8032 |
2.5337 |
3.0878 |
2.5853 |
3.1302 |
1.7648 |
| 4.7837 |
4.4464 |
2.5316 |
3.0858 |
6.2639 |
5.5030 |
5.2101 |
3.8154 |
2.6249 |
3.1666 |
| H14 |
2.8104 |
2.1745 |
4.2525 |
1.1052 |
5.2859 |
2.1766 |
6.6891 |
3.1292 |
2.5842 |
3.0858 |
2.5316 |
4.4464 |
4.7837 |
| 1.7642 |
5.4612 |
5.1684 |
2.5211 |
2.5462 |
3.1015 |
7.4628 |
7.0791 |
6.8540 |
| H15 |
2.8104 |
2.1745 |
4.2525 |
1.1052 |
5.2859 |
2.1766 |
6.6891 |
2.5842 |
3.1292 |
2.5316 |
3.0858 |
4.7837 |
4.4464 |
1.7642 |
| 5.1684 |
5.4612 |
2.5211 |
3.1015 |
2.5462 |
7.4628 |
6.8540 |
7.0791 |
| H16 |
2.8104 |
4.2525 |
2.1745 |
5.2859 |
1.1052 |
6.6891 |
2.1766 |
2.5842 |
3.1292 |
4.4464 |
4.7837 |
3.0858 |
2.5316 |
5.4612 |
5.1684 |
| 1.7642 |
7.4628 |
7.0791 |
6.8540 |
2.5211 |
2.5462 |
3.1015 |
| H17 |
2.8104 |
4.2525 |
2.1745 |
5.2859 |
1.1052 |
6.6891 |
2.1766 |
3.1292 |
2.5842 |
4.7837 |
4.4464 |
2.5316 |
3.0858 |
5.1684 |
5.4612 |
1.7642 |
| 7.4628 |
6.8540 |
7.0791 |
2.5211 |
3.1015 |
2.5462 |
| H18 |
4.7782 |
3.5364 |
6.0970 |
2.1993 |
7.3612 |
1.1015 |
8.6664 |
4.9347 |
4.9347 |
3.8154 |
3.8154 |
6.2639 |
6.2639 |
2.5211 |
2.5211 |
7.4628 |
7.4628 |
| 1.7794 |
1.7794 |
9.5461 |
8.8295 |
8.8295 |
| H19 |
4.2894 |
2.8491 |
5.3257 |
2.1967 |
6.7328 |
1.1027 |
7.8654 |
4.8164 |
4.4788 |
3.1666 |
2.6249 |
5.2101 |
5.5030 |
2.5462 |
3.1015 |
7.0791 |
6.8540 |
1.7794 |
| 1.7777 |
8.8295 |
8.0341 |
7.8350 |
| H20 |
4.2894 |
2.8491 |
5.3257 |
2.1967 |
6.7328 |
1.1027 |
7.8654 |
4.4788 |
4.8164 |
2.6249 |
3.1666 |
5.5030 |
5.2101 |
3.1015 |
2.5462 |
6.8540 |
7.0791 |
1.7794 |
1.7777 |
| 8.8295 |
7.8350 |
8.0341 |
| H21 |
4.7782 |
6.0970 |
3.5364 |
7.3612 |
2.1993 |
8.6664 |
1.1015 |
4.9347 |
4.9347 |
6.2639 |
6.2639 |
3.8154 |
3.8154 |
7.4628 |
7.4628 |
2.5211 |
2.5211 |
9.5461 |
8.8295 |
8.8295 |
| 1.7794 |
1.7794 |
| H22 |
4.2894 |
5.3257 |
2.8491 |
6.7328 |
2.1967 |
7.8654 |
1.1027 |
4.4788 |
4.8164 |
5.2101 |
5.5030 |
3.1666 |
2.6249 |
7.0791 |
6.8540 |
2.5462 |
3.1015 |
8.8295 |
8.0341 |
7.8350 |
1.7794 |
| 1.7777 |
| H23 |
4.2894 |
5.3257 |
2.8491 |
6.7328 |
2.1967 |
7.8654 |
1.1027 |
4.8164 |
4.4788 |
5.5030 |
5.2101 |
2.6249 |
3.1666 |
6.8540 |
7.0791 |
3.1015 |
2.5462 |
8.8295 |
7.8350 |
8.0341 |
1.7794 |
1.7777 |
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Maximum atom distance is 9.5461Å
between atoms H18 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.661 |
|
C1 |
C3 |
C5 |
113.661 |
|
C2 |
C1 |
C3 |
113.613 |
|
C2 |
C4 |
C6 |
113.309 |
|
C3 |
C5 |
C7 |
113.309 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.308 |
|
C1 |
C2 |
H11 |
109.308 |
|
C1 |
C3 |
H12 |
109.308 |
|
C1 |
C3 |
H13 |
109.308 |
|
C2 |
C1 |
H8 |
109.271 |
|
C2 |
C1 |
H9 |
109.271 |
|
C2 |
C4 |
H14 |
109.204 |
|
C2 |
C4 |
H15 |
109.204 |
|
C3 |
C1 |
H8 |
109.271 |
|
C3 |
C1 |
H9 |
109.271 |
|
C3 |
C5 |
H16 |
109.204 |
|
C3 |
C5 |
H17 |
109.204 |
|
C4 |
C2 |
H10 |
109.222 |
|
C4 |
C2 |
H11 |
109.222 |
|
C4 |
C6 |
H18 |
111.487 |
|
C4 |
C6 |
H19 |
111.211 |
|
C4 |
C6 |
H20 |
111.211 |
|
C5 |
C3 |
H12 |
109.222 |
|
C5 |
C3 |
H13 |
109.222 |
|
C5 |
C7 |
H21 |
111.487 |
|
C5 |
C7 |
H22 |
111.211 |
|
C5 |
C7 |
H23 |
111.211 |
|
C6 |
C4 |
H14 |
109.480 |
|
C6 |
C4 |
H15 |
109.480 |
|
C7 |
C5 |
H16 |
109.480 |
|
C7 |
C5 |
H17 |
109.480 |
|
H8 |
C1 |
H9 |
105.852 |
|
H10 |
C2 |
H11 |
105.822 |
|
H12 |
C3 |
H13 |
105.822 |
|
H14 |
C4 |
H15 |
105.896 |
|
H16 |
C5 |
H17 |
105.896 |
|
H18 |
C6 |
H19 |
107.656 |
|
H18 |
C6 |
H20 |
107.656 |
|
H19 |
C6 |
H20 |
107.423 |
|
H21 |
C7 |
H22 |
107.656 |
|
H21 |
C7 |
H23 |
107.656 |
|
H22 |
C7 |
H23 |
107.423 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.