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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 (heptane)
1A1 C2V
1910171554
InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 INChIKey=IMNFDUFMRHMDMM-UHFFFAOYSA-N
MP2/CEP-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5067 |
|
0.5067 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2860 |
-0.3459 |
|
-0.3459 |
0.0000 |
1.2860 |
| C3 |
0.0000 |
-1.2860 |
-0.3459 |
|
-0.3459 |
0.0000 |
-1.2860 |
| C4 |
0.0000 |
2.5739 |
0.5046 |
|
0.5046 |
0.0000 |
2.5739 |
| C5 |
0.0000 |
-2.5739 |
0.5046 |
|
0.5046 |
0.0000 |
-2.5739 |
| C6 |
0.0000 |
3.8516 |
-0.3641 |
|
-0.3641 |
0.0000 |
3.8516 |
| C7 |
0.0000 |
-3.8516 |
-0.3641 |
|
-0.3641 |
0.0000 |
-3.8516 |
| H8 |
-0.8893 |
0.0000 |
1.1685 |
|
1.1685 |
-0.8893 |
0.0000 |
| H9 |
0.8893 |
0.0000 |
1.1685 |
|
1.1685 |
0.8893 |
0.0000 |
| H10 |
-0.8892 |
1.2844 |
-1.0080 |
|
-1.0080 |
-0.8892 |
1.2844 |
| H11 |
0.8892 |
1.2844 |
-1.0080 |
|
-1.0080 |
0.8892 |
1.2844 |
| H12 |
0.8892 |
-1.2844 |
-1.0080 |
|
-1.0080 |
0.8892 |
-1.2844 |
| H13 |
-0.8892 |
-1.2844 |
-1.0080 |
|
-1.0080 |
-0.8892 |
-1.2844 |
| H14 |
0.8888 |
2.5708 |
1.1648 |
|
1.1648 |
0.8888 |
2.5708 |
| H15 |
-0.8888 |
2.5708 |
1.1648 |
|
1.1648 |
-0.8888 |
2.5708 |
| H16 |
-0.8888 |
-2.5708 |
1.1648 |
|
1.1648 |
-0.8888 |
-2.5708 |
| H17 |
0.8888 |
-2.5708 |
1.1648 |
|
1.1648 |
0.8888 |
-2.5708 |
| H18 |
0.0000 |
4.7636 |
0.2600 |
|
0.2600 |
0.0000 |
4.7636 |
| H19 |
0.8932 |
3.8808 |
-1.0148 |
|
-1.0148 |
0.8932 |
3.8808 |
| H20 |
-0.8932 |
3.8808 |
-1.0148 |
|
-1.0148 |
-0.8932 |
3.8808 |
| H21 |
0.0000 |
-4.7636 |
0.2600 |
|
0.2600 |
0.0000 |
-4.7636 |
| H22 |
-0.8932 |
-3.8808 |
-1.0148 |
|
-1.0148 |
-0.8932 |
-3.8808 |
| H23 |
0.8932 |
-3.8808 |
-1.0148 |
|
-1.0148 |
0.8932 |
-3.8808 |
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 |
|
1.5429 |
1.5429 |
2.5739 |
2.5739 |
3.9488 |
3.9488 |
1.1086 |
1.1086 |
2.1759 |
2.1759 |
2.1759 |
2.1759 |
2.7986 |
2.7986 |
2.7986 |
2.7986 |
4.7700 |
4.2630 |
4.2630 |
4.7700 |
4.2630 |
4.2630 |
| C2 |
1.5429 |
| 2.5720 |
1.5433 |
3.9525 |
2.5656 |
5.1376 |
2.1767 |
2.1767 |
1.1087 |
1.1087 |
2.7993 |
2.7993 |
2.1732 |
2.1732 |
4.2364 |
4.2364 |
3.5300 |
2.8246 |
2.8246 |
6.0799 |
5.2860 |
5.2860 |
| C3 |
1.5429 |
2.5720 |
| 3.9525 |
1.5433 |
5.1376 |
2.5656 |
2.1767 |
2.1767 |
2.7993 |
2.7993 |
1.1087 |
1.1087 |
4.2364 |
4.2364 |
2.1732 |
2.1732 |
6.0799 |
5.2860 |
5.2860 |
3.5300 |
2.8246 |
2.8246 |
| C4 |
2.5739 |
1.5433 |
3.9525 |
| 5.1478 |
1.5450 |
6.4839 |
2.8030 |
2.8030 |
2.1775 |
2.1775 |
4.2385 |
4.2385 |
1.1072 |
1.1072 |
5.2625 |
5.2625 |
2.2033 |
2.1942 |
2.1942 |
7.3416 |
6.6910 |
6.6910 |
| C5 |
2.5739 |
3.9525 |
1.5433 |
5.1478 |
| 6.4839 |
1.5450 |
2.8030 |
2.8030 |
4.2385 |
4.2385 |
2.1775 |
2.1775 |
5.2625 |
5.2625 |
1.1072 |
1.1072 |
7.3416 |
6.6910 |
6.6910 |
2.2033 |
2.1942 |
2.1942 |
| C6 |
3.9488 |
2.5656 |
5.1376 |
1.5450 |
6.4839 |
| 7.7032 |
4.2396 |
4.2396 |
2.7921 |
2.7921 |
5.2520 |
5.2520 |
2.1835 |
2.1835 |
6.6614 |
6.6614 |
1.1051 |
1.1055 |
1.1055 |
8.6378 |
7.8110 |
7.8110 |
| C7 |
3.9488 |
5.1376 |
2.5656 |
6.4839 |
1.5450 |
7.7032 |
| 4.2396 |
4.2396 |
5.2520 |
5.2520 |
2.7921 |
2.7921 |
6.6614 |
6.6614 |
2.1835 |
2.1835 |
8.6378 |
7.8110 |
7.8110 |
1.1051 |
1.1055 |
1.1055 |
| H8 |
1.1086 |
2.1767 |
2.1767 |
2.8030 |
2.8030 |
4.2396 |
4.2396 |
| 1.7787 |
2.5272 |
3.0903 |
3.0903 |
2.5272 |
3.1258 |
2.5708 |
2.5708 |
3.1258 |
4.9303 |
4.7963 |
4.4528 |
4.9303 |
4.4528 |
4.7963 |
| H9 |
1.1086 |
2.1767 |
2.1767 |
2.8030 |
2.8030 |
4.2396 |
4.2396 |
1.7787 |
| 3.0903 |
2.5272 |
2.5272 |
3.0903 |
2.5708 |
3.1258 |
3.1258 |
2.5708 |
4.9303 |
4.4528 |
4.7963 |
4.9303 |
4.7963 |
4.4528 |
| H10 |
2.1759 |
1.1087 |
2.7993 |
2.1775 |
4.2385 |
2.7921 |
5.2520 |
2.5272 |
3.0903 |
| 1.7785 |
3.1243 |
2.5687 |
3.0882 |
2.5251 |
4.4253 |
4.7691 |
3.8084 |
3.1494 |
2.5964 |
6.2431 |
5.1652 |
5.4641 |
| H11 |
2.1759 |
1.1087 |
2.7993 |
2.1775 |
4.2385 |
2.7921 |
5.2520 |
3.0903 |
2.5272 |
1.7785 |
| 2.5687 |
3.1243 |
2.5251 |
3.0882 |
4.7691 |
4.4253 |
3.8084 |
2.5964 |
3.1494 |
6.2431 |
5.4641 |
5.1652 |
| H12 |
2.1759 |
2.7993 |
1.1087 |
4.2385 |
2.1775 |
5.2520 |
2.7921 |
3.0903 |
2.5272 |
3.1243 |
2.5687 |
| 1.7785 |
4.4253 |
4.7691 |
3.0882 |
2.5251 |
6.2431 |
5.1652 |
5.4641 |
3.8084 |
3.1494 |
2.5964 |
| H13 |
2.1759 |
2.7993 |
1.1087 |
4.2385 |
2.1775 |
5.2520 |
2.7921 |
2.5272 |
3.0903 |
2.5687 |
3.1243 |
1.7785 |
| 4.7691 |
4.4253 |
2.5251 |
3.0882 |
6.2431 |
5.4641 |
5.1652 |
3.8084 |
2.5964 |
3.1494 |
| H14 |
2.7986 |
2.1732 |
4.2364 |
1.1072 |
5.2625 |
2.1835 |
6.6614 |
3.1258 |
2.5708 |
3.0882 |
2.5251 |
4.4253 |
4.7691 |
| 1.7775 |
5.4402 |
5.1416 |
2.5331 |
2.5430 |
3.1052 |
7.4433 |
7.0391 |
6.8099 |
| H15 |
2.7986 |
2.1732 |
4.2364 |
1.1072 |
5.2625 |
2.1835 |
6.6614 |
2.5708 |
3.1258 |
2.5251 |
3.0882 |
4.7691 |
4.4253 |
1.7775 |
| 5.1416 |
5.4402 |
2.5331 |
3.1052 |
2.5430 |
7.4433 |
6.8099 |
7.0391 |
| H16 |
2.7986 |
4.2364 |
2.1732 |
5.2625 |
1.1072 |
6.6614 |
2.1835 |
2.5708 |
3.1258 |
4.4253 |
4.7691 |
3.0882 |
2.5251 |
5.4402 |
5.1416 |
| 1.7775 |
7.4433 |
7.0391 |
6.8099 |
2.5331 |
2.5430 |
3.1052 |
| H17 |
2.7986 |
4.2364 |
2.1732 |
5.2625 |
1.1072 |
6.6614 |
2.1835 |
3.1258 |
2.5708 |
4.7691 |
4.4253 |
2.5251 |
3.0882 |
5.1416 |
5.4402 |
1.7775 |
| 7.4433 |
6.8099 |
7.0391 |
2.5331 |
3.1052 |
2.5430 |
| H18 |
4.7700 |
3.5300 |
6.0799 |
2.2033 |
7.3416 |
1.1051 |
8.6378 |
4.9303 |
4.9303 |
3.8084 |
3.8084 |
6.2431 |
6.2431 |
2.5331 |
2.5331 |
7.4433 |
7.4433 |
| 1.7895 |
1.7895 |
9.5272 |
8.7834 |
8.7834 |
| H19 |
4.2630 |
2.8246 |
5.2860 |
2.1942 |
6.6910 |
1.1055 |
7.8110 |
4.7963 |
4.4528 |
3.1494 |
2.5964 |
5.1652 |
5.4641 |
2.5430 |
3.1052 |
7.0391 |
6.8099 |
1.7895 |
| 1.7864 |
8.7834 |
7.9645 |
7.7616 |
| H20 |
4.2630 |
2.8246 |
5.2860 |
2.1942 |
6.6910 |
1.1055 |
7.8110 |
4.4528 |
4.7963 |
2.5964 |
3.1494 |
5.4641 |
5.1652 |
3.1052 |
2.5430 |
6.8099 |
7.0391 |
1.7895 |
1.7864 |
| 8.7834 |
7.7616 |
7.9645 |
| H21 |
4.7700 |
6.0799 |
3.5300 |
7.3416 |
2.2033 |
8.6378 |
1.1051 |
4.9303 |
4.9303 |
6.2431 |
6.2431 |
3.8084 |
3.8084 |
7.4433 |
7.4433 |
2.5331 |
2.5331 |
9.5272 |
8.7834 |
8.7834 |
| 1.7895 |
1.7895 |
| H22 |
4.2630 |
5.2860 |
2.8246 |
6.6910 |
2.1942 |
7.8110 |
1.1055 |
4.4528 |
4.7963 |
5.1652 |
5.4641 |
3.1494 |
2.5964 |
7.0391 |
6.8099 |
2.5430 |
3.1052 |
8.7834 |
7.9645 |
7.7616 |
1.7895 |
| 1.7864 |
| H23 |
4.2630 |
5.2860 |
2.8246 |
6.6910 |
2.1942 |
7.8110 |
1.1055 |
4.7963 |
4.4528 |
5.4641 |
5.1652 |
2.5964 |
3.1494 |
6.8099 |
7.0391 |
3.1052 |
2.5430 |
8.7834 |
7.7616 |
7.9645 |
1.7895 |
1.7864 |
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Maximum atom distance is 9.5272Å
between atoms H18 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.022 |
|
C1 |
C3 |
C5 |
113.022 |
|
C2 |
C1 |
C3 |
112.918 |
|
C2 |
C4 |
C6 |
112.352 |
|
C3 |
C5 |
C7 |
112.352 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.193 |
|
C1 |
C2 |
H11 |
109.193 |
|
C1 |
C3 |
H12 |
109.193 |
|
C1 |
C3 |
H13 |
109.193 |
|
C2 |
C1 |
H8 |
109.260 |
|
C2 |
C1 |
H9 |
109.260 |
|
C2 |
C4 |
H14 |
109.042 |
|
C2 |
C4 |
H15 |
109.042 |
|
C3 |
C1 |
H8 |
109.260 |
|
C3 |
C1 |
H9 |
109.260 |
|
C3 |
C5 |
H16 |
109.042 |
|
C3 |
C5 |
H17 |
109.042 |
|
C4 |
C2 |
H10 |
109.289 |
|
C4 |
C2 |
H11 |
109.289 |
|
C4 |
C6 |
H18 |
111.402 |
|
C4 |
C6 |
H19 |
110.658 |
|
C4 |
C6 |
H20 |
110.658 |
|
C5 |
C3 |
H12 |
109.289 |
|
C5 |
C3 |
H13 |
109.289 |
|
C5 |
C7 |
H21 |
111.402 |
|
C5 |
C7 |
H22 |
110.658 |
|
C5 |
C7 |
H23 |
110.658 |
|
C6 |
C4 |
H14 |
109.730 |
|
C6 |
C4 |
H15 |
109.730 |
|
C7 |
C5 |
H16 |
109.730 |
|
C7 |
C5 |
H17 |
109.730 |
|
H8 |
C1 |
H9 |
106.689 |
|
H10 |
C2 |
H11 |
106.656 |
|
H12 |
C3 |
H13 |
106.656 |
|
H14 |
C4 |
H15 |
106.785 |
|
H16 |
C5 |
H17 |
106.785 |
|
H18 |
C6 |
H19 |
108.097 |
|
H18 |
C6 |
H20 |
108.097 |
|
H19 |
C6 |
H20 |
107.800 |
|
H21 |
C7 |
H22 |
108.097 |
|
H21 |
C7 |
H23 |
108.097 |
|
H22 |
C7 |
H23 |
107.800 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.