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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
B1B95/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4899 |
|
0.4899 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2726 |
-0.3433 |
|
-0.3433 |
0.0000 |
1.2726 |
| C3 |
0.0000 |
-1.2726 |
-0.3433 |
|
-0.3433 |
0.0000 |
-1.2726 |
| C4 |
0.0000 |
2.5450 |
0.4912 |
|
0.4912 |
0.0000 |
2.5450 |
| C5 |
0.0000 |
-2.5450 |
0.4912 |
|
0.4912 |
0.0000 |
-2.5450 |
| C6 |
0.0000 |
3.8124 |
-0.3484 |
|
-0.3484 |
0.0000 |
3.8124 |
| C7 |
0.0000 |
-3.8124 |
-0.3484 |
|
-0.3484 |
0.0000 |
-3.8124 |
| H8 |
-0.8781 |
0.0000 |
1.1520 |
|
1.1520 |
-0.8781 |
0.0000 |
| H9 |
0.8781 |
0.0000 |
1.1520 |
|
1.1520 |
0.8781 |
-0.0000 |
| H10 |
-0.8780 |
1.2732 |
-1.0056 |
|
-1.0056 |
-0.8780 |
1.2732 |
| H11 |
0.8780 |
1.2732 |
-1.0056 |
|
-1.0056 |
0.8780 |
1.2732 |
| H12 |
0.8780 |
-1.2732 |
-1.0056 |
|
-1.0056 |
0.8780 |
-1.2732 |
| H13 |
-0.8780 |
-1.2732 |
-1.0056 |
|
-1.0056 |
-0.8780 |
-1.2732 |
| H14 |
0.8776 |
2.5412 |
1.1523 |
|
1.1523 |
0.8776 |
2.5412 |
| H15 |
-0.8776 |
2.5412 |
1.1523 |
|
1.1523 |
-0.8776 |
2.5412 |
| H16 |
-0.8776 |
-2.5412 |
1.1523 |
|
1.1523 |
-0.8776 |
-2.5412 |
| H17 |
0.8776 |
-2.5412 |
1.1523 |
|
1.1523 |
0.8776 |
-2.5412 |
| H18 |
0.0000 |
4.7108 |
0.2788 |
|
0.2788 |
0.0000 |
4.7108 |
| H19 |
0.8847 |
3.8571 |
-0.9953 |
|
-0.9953 |
0.8847 |
3.8571 |
| H20 |
-0.8847 |
3.8571 |
-0.9953 |
|
-0.9953 |
-0.8847 |
3.8571 |
| H21 |
0.0000 |
-4.7108 |
0.2788 |
|
0.2788 |
0.0000 |
-4.7108 |
| H22 |
-0.8847 |
-3.8571 |
-0.9953 |
|
-0.9953 |
-0.8847 |
-3.8571 |
| H23 |
0.8847 |
-3.8571 |
-0.9953 |
|
-0.9953 |
0.8847 |
-3.8571 |
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 |
|
1.5211 |
1.5211 |
2.5450 |
2.5450 |
3.9035 |
3.9035 |
1.0997 |
1.0997 |
2.1514 |
2.1514 |
2.1514 |
2.1514 |
2.7688 |
2.7688 |
2.7688 |
2.7688 |
4.7155 |
4.2268 |
4.2268 |
4.7155 |
4.2268 |
4.2268 |
| C2 |
1.5211 |
| 2.5452 |
1.5216 |
3.9077 |
2.5398 |
5.0850 |
2.1509 |
2.1509 |
1.0998 |
1.0998 |
2.7732 |
2.7732 |
2.1485 |
2.1485 |
4.1895 |
4.1895 |
3.4940 |
2.8085 |
2.8085 |
6.0156 |
5.2461 |
5.2461 |
| C3 |
1.5211 |
2.5452 |
| 3.9077 |
1.5216 |
5.0850 |
2.5398 |
2.1509 |
2.1509 |
2.7732 |
2.7732 |
1.0998 |
1.0998 |
4.1895 |
4.1895 |
2.1485 |
2.1485 |
6.0156 |
5.2461 |
5.2461 |
3.4940 |
2.8085 |
2.8085 |
| C4 |
2.5450 |
1.5216 |
3.9077 |
| 5.0901 |
1.5202 |
6.4126 |
2.7722 |
2.7722 |
2.1514 |
2.1514 |
4.1940 |
4.1940 |
1.0988 |
1.0988 |
5.2035 |
5.2035 |
2.1761 |
2.1711 |
2.1711 |
7.2589 |
6.6317 |
6.6317 |
| C5 |
2.5450 |
3.9077 |
1.5216 |
5.0901 |
| 6.4126 |
1.5202 |
2.7722 |
2.7722 |
4.1940 |
4.1940 |
2.1514 |
2.1514 |
5.2035 |
5.2035 |
1.0988 |
1.0988 |
7.2589 |
6.6317 |
6.6317 |
2.1761 |
2.1711 |
2.1711 |
| C6 |
3.9035 |
2.5398 |
5.0850 |
1.5202 |
6.4126 |
| 7.6247 |
4.1901 |
4.1901 |
2.7659 |
2.7659 |
5.2025 |
5.2025 |
2.1537 |
2.1537 |
6.5871 |
6.5871 |
1.0957 |
1.0969 |
1.0969 |
8.5462 |
7.7473 |
7.7473 |
| C7 |
3.9035 |
5.0850 |
2.5398 |
6.4126 |
1.5202 |
7.6247 |
| 4.1901 |
4.1901 |
5.2025 |
5.2025 |
2.7659 |
2.7659 |
6.5871 |
6.5871 |
2.1537 |
2.1537 |
8.5462 |
7.7473 |
7.7473 |
1.0957 |
1.0969 |
1.0969 |
| H8 |
1.0997 |
2.1509 |
2.1509 |
2.7722 |
2.7722 |
4.1901 |
4.1901 |
| 1.7562 |
2.5052 |
3.0594 |
3.0594 |
2.5052 |
3.0887 |
2.5412 |
2.5412 |
3.0887 |
4.8708 |
4.7535 |
4.4145 |
4.8708 |
4.4145 |
4.7535 |
| H9 |
1.0997 |
2.1509 |
2.1509 |
2.7722 |
2.7722 |
4.1901 |
4.1901 |
1.7562 |
| 3.0594 |
2.5052 |
2.5052 |
3.0594 |
2.5412 |
3.0887 |
3.0887 |
2.5412 |
4.8708 |
4.4145 |
4.7535 |
4.8708 |
4.7535 |
4.4145 |
| H10 |
2.1514 |
1.0998 |
2.7732 |
2.1514 |
4.1940 |
2.7659 |
5.2025 |
2.5052 |
3.0594 |
| 1.7560 |
3.0932 |
2.5464 |
3.0572 |
2.5028 |
4.3825 |
4.7210 |
3.7732 |
3.1279 |
2.5839 |
6.1829 |
5.1303 |
5.4247 |
| H11 |
2.1514 |
1.0998 |
2.7732 |
2.1514 |
4.1940 |
2.7659 |
5.2025 |
3.0594 |
2.5052 |
1.7560 |
| 2.5464 |
3.0932 |
2.5028 |
3.0572 |
4.7210 |
4.3825 |
3.7732 |
2.5839 |
3.1279 |
6.1829 |
5.4247 |
5.1303 |
| H12 |
2.1514 |
2.7732 |
1.0998 |
4.1940 |
2.1514 |
5.2025 |
2.7659 |
3.0594 |
2.5052 |
3.0932 |
2.5464 |
| 1.7560 |
4.3825 |
4.7210 |
3.0572 |
2.5028 |
6.1829 |
5.1303 |
5.4247 |
3.7732 |
3.1279 |
2.5839 |
| H13 |
2.1514 |
2.7732 |
1.0998 |
4.1940 |
2.1514 |
5.2025 |
2.7659 |
2.5052 |
3.0594 |
2.5464 |
3.0932 |
1.7560 |
| 4.7210 |
4.3825 |
2.5028 |
3.0572 |
6.1829 |
5.4247 |
5.1303 |
3.7732 |
2.5839 |
3.1279 |
| H14 |
2.7688 |
2.1485 |
4.1895 |
1.0988 |
5.2035 |
2.1537 |
6.5871 |
3.0887 |
2.5412 |
3.0572 |
2.5028 |
4.3825 |
4.7210 |
| 1.7552 |
5.3769 |
5.0824 |
2.4981 |
2.5187 |
3.0740 |
7.3569 |
6.9754 |
6.7491 |
| H15 |
2.7688 |
2.1485 |
4.1895 |
1.0988 |
5.2035 |
2.1537 |
6.5871 |
2.5412 |
3.0887 |
2.5028 |
3.0572 |
4.7210 |
4.3825 |
1.7552 |
| 5.0824 |
5.3769 |
2.4981 |
3.0740 |
2.5187 |
7.3569 |
6.7491 |
6.9754 |
| H16 |
2.7688 |
4.1895 |
2.1485 |
5.2035 |
1.0988 |
6.5871 |
2.1537 |
2.5412 |
3.0887 |
4.3825 |
4.7210 |
3.0572 |
2.5028 |
5.3769 |
5.0824 |
| 1.7552 |
7.3569 |
6.9754 |
6.7491 |
2.4981 |
2.5187 |
3.0740 |
| H17 |
2.7688 |
4.1895 |
2.1485 |
5.2035 |
1.0988 |
6.5871 |
2.1537 |
3.0887 |
2.5412 |
4.7210 |
4.3825 |
2.5028 |
3.0572 |
5.0824 |
5.3769 |
1.7552 |
| 7.3569 |
6.7491 |
6.9754 |
2.4981 |
3.0740 |
2.5187 |
| H18 |
4.7155 |
3.4940 |
6.0156 |
2.1761 |
7.2589 |
1.0957 |
8.5462 |
4.8708 |
4.8708 |
3.7732 |
3.7732 |
6.1829 |
6.1829 |
2.4981 |
2.4981 |
7.3569 |
7.3569 |
| 1.7706 |
1.7706 |
9.4215 |
8.7071 |
8.7071 |
| H19 |
4.2268 |
2.8085 |
5.2461 |
2.1711 |
6.6317 |
1.0969 |
7.7473 |
4.7535 |
4.4145 |
3.1279 |
2.5839 |
5.1303 |
5.4247 |
2.5187 |
3.0740 |
6.9754 |
6.7491 |
1.7706 |
| 1.7694 |
8.7071 |
7.9145 |
7.7142 |
| H20 |
4.2268 |
2.8085 |
5.2461 |
2.1711 |
6.6317 |
1.0969 |
7.7473 |
4.4145 |
4.7535 |
2.5839 |
3.1279 |
5.4247 |
5.1303 |
3.0740 |
2.5187 |
6.7491 |
6.9754 |
1.7706 |
1.7694 |
| 8.7071 |
7.7142 |
7.9145 |
| H21 |
4.7155 |
6.0156 |
3.4940 |
7.2589 |
2.1761 |
8.5462 |
1.0957 |
4.8708 |
4.8708 |
6.1829 |
6.1829 |
3.7732 |
3.7732 |
7.3569 |
7.3569 |
2.4981 |
2.4981 |
9.4215 |
8.7071 |
8.7071 |
| 1.7706 |
1.7706 |
| H22 |
4.2268 |
5.2461 |
2.8085 |
6.6317 |
2.1711 |
7.7473 |
1.0969 |
4.4145 |
4.7535 |
5.1303 |
5.4247 |
3.1279 |
2.5839 |
6.9754 |
6.7491 |
2.5187 |
3.0740 |
8.7071 |
7.9145 |
7.7142 |
1.7706 |
| 1.7694 |
| H23 |
4.2268 |
5.2461 |
2.8085 |
6.6317 |
2.1711 |
7.7473 |
1.0969 |
4.7535 |
4.4145 |
5.4247 |
5.1303 |
2.5839 |
3.1279 |
6.7491 |
6.9754 |
3.0740 |
2.5187 |
8.7071 |
7.7142 |
7.9145 |
1.7706 |
1.7694 |
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Maximum atom distance is 9.4215Å
between atoms H18 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.532 |
|
C1 |
C3 |
C5 |
113.532 |
|
C2 |
C1 |
C3 |
113.573 |
|
C2 |
C4 |
C6 |
113.221 |
|
C3 |
C5 |
C7 |
113.221 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.290 |
|
C1 |
C2 |
H11 |
109.290 |
|
C1 |
C3 |
H12 |
109.290 |
|
C1 |
C3 |
H13 |
109.290 |
|
C2 |
C1 |
H8 |
109.254 |
|
C2 |
C1 |
H9 |
109.254 |
|
C2 |
C4 |
H14 |
109.088 |
|
C2 |
C4 |
H15 |
109.088 |
|
C3 |
C1 |
H8 |
109.254 |
|
C3 |
C1 |
H9 |
109.254 |
|
C3 |
C5 |
H16 |
109.088 |
|
C3 |
C5 |
H17 |
109.088 |
|
C4 |
C2 |
H10 |
109.254 |
|
C4 |
C2 |
H11 |
109.254 |
|
C4 |
C6 |
H18 |
111.555 |
|
C4 |
C6 |
H19 |
111.082 |
|
C4 |
C6 |
H20 |
111.082 |
|
C5 |
C3 |
H12 |
109.254 |
|
C5 |
C3 |
H13 |
109.254 |
|
C5 |
C7 |
H21 |
111.555 |
|
C5 |
C7 |
H22 |
111.082 |
|
C5 |
C7 |
H23 |
111.082 |
|
C6 |
C4 |
H14 |
109.586 |
|
C6 |
C4 |
H15 |
109.586 |
|
C7 |
C5 |
H16 |
109.586 |
|
C7 |
C5 |
H17 |
109.586 |
|
H8 |
C1 |
H9 |
105.970 |
|
H10 |
C2 |
H11 |
105.943 |
|
H12 |
C3 |
H13 |
105.943 |
|
H14 |
C4 |
H15 |
106.016 |
|
H16 |
C5 |
H17 |
106.016 |
|
H18 |
C6 |
H19 |
107.709 |
|
H18 |
C6 |
H20 |
107.709 |
|
H19 |
C6 |
H20 |
107.522 |
|
H21 |
C7 |
H22 |
107.709 |
|
H21 |
C7 |
H23 |
107.709 |
|
H22 |
C7 |
H23 |
107.522 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.