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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 C7H14 (cycloheptane)
1A C2
1910171554
InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2 INChIKey=DMEGYFMYUHOHGS-UHFFFAOYSA-N
PBE1PBE/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.7668 |
|
1.7087 |
0.4493 |
0.0000 |
| C2 |
0.7103 |
1.0921 |
0.9612 |
|
0.6519 |
1.3006 |
0.7103 |
| C3 |
-0.7103 |
-1.0921 |
0.9612 |
|
1.2073 |
-0.8118 |
-0.7103 |
| C4 |
0.0000 |
1.5656 |
-0.3090 |
|
-0.6969 |
1.4355 |
0.0000 |
| C5 |
0.0000 |
-1.5656 |
-0.3090 |
|
0.0993 |
-1.5927 |
0.0000 |
| C6 |
0.2996 |
0.7013 |
-1.5339 |
|
-1.6618 |
0.2882 |
0.2996 |
| C7 |
-0.2996 |
-0.7013 |
-1.5339 |
|
-1.3051 |
-1.0683 |
-0.2996 |
| H8 |
-0.7385 |
0.4647 |
2.4316 |
|
2.2335 |
1.0677 |
-0.7385 |
| H9 |
0.7385 |
-0.4647 |
2.4316 |
|
2.4698 |
0.1689 |
0.7385 |
| H10 |
1.7125 |
0.7456 |
0.6779 |
|
0.4660 |
0.8935 |
1.7125 |
| H11 |
-1.7125 |
-0.7456 |
0.6779 |
|
0.8452 |
-0.5487 |
-1.7125 |
| H12 |
0.8801 |
1.9454 |
1.6276 |
|
1.0794 |
2.2954 |
0.8801 |
| H13 |
-0.8801 |
-1.9454 |
1.6276 |
|
2.0688 |
-1.4676 |
-0.8801 |
| H14 |
0.3255 |
2.5882 |
-0.5319 |
|
-1.1726 |
2.3679 |
0.3255 |
| H15 |
-0.3255 |
-2.5882 |
-0.5319 |
|
0.1438 |
-2.6384 |
-0.3255 |
| H16 |
-1.0840 |
1.6298 |
-0.1430 |
|
-0.5527 |
1.5398 |
-1.0840 |
| H17 |
1.0840 |
-1.6298 |
-0.1430 |
|
0.2762 |
-1.6125 |
1.0840 |
| H18 |
1.3910 |
0.6259 |
-1.6378 |
|
-1.7431 |
0.1889 |
1.3910 |
| H19 |
-1.3910 |
-0.6259 |
-1.6378 |
|
-1.4248 |
-1.0218 |
-1.3910 |
| H20 |
-0.0478 |
1.2217 |
-2.4349 |
|
-2.6655 |
0.5624 |
-0.0478 |
| H21 |
0.0478 |
-1.2217 |
-2.4349 |
|
-2.0442 |
-1.8008 |
0.0478 |
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 |
| C1 |
|
1.5317 |
1.5317 |
2.6000 |
2.6000 |
3.3877 |
3.3877 |
1.0969 |
1.0969 |
2.1620 |
2.1620 |
2.1398 |
2.1398 |
3.4769 |
3.4769 |
2.7346 |
2.7346 |
3.7307 |
3.7307 |
4.3760 |
4.3760 |
| C2 |
1.5317 |
| 2.6055 |
1.5304 |
3.0300 |
2.5587 |
3.2345 |
2.1574 |
2.1415 |
1.0976 |
3.0540 |
1.0959 |
3.4928 |
2.1485 |
4.1045 |
2.1743 |
2.9610 |
2.7268 |
3.7579 |
3.4821 |
4.1625 |
| C3 |
1.5317 |
2.6055 |
| 3.0300 |
1.5304 |
3.2345 |
2.5587 |
2.1415 |
2.1574 |
3.0540 |
1.0976 |
3.4928 |
1.0959 |
4.1045 |
2.1485 |
2.9610 |
2.1743 |
3.7579 |
2.7268 |
4.1625 |
3.4821 |
| C4 |
2.6000 |
1.5304 |
3.0300 |
| 3.1312 |
1.5288 |
2.5940 |
3.0443 |
3.4896 |
2.1398 |
3.0411 |
2.1608 |
4.1051 |
1.0961 |
4.1725 |
1.0985 |
3.3783 |
2.1409 |
2.9161 |
2.1541 |
3.5059 |
| C5 |
2.6000 |
3.0300 |
1.5304 |
3.1312 |
| 2.5940 |
1.5288 |
3.4896 |
3.0443 |
3.0411 |
2.1398 |
4.1051 |
2.1608 |
4.1725 |
1.0961 |
3.3783 |
1.0985 |
2.9161 |
2.1409 |
3.5059 |
2.1541 |
| C6 |
3.3877 |
2.5587 |
3.2345 |
1.5288 |
2.5940 |
|
1.5252 |
4.1059 |
4.1566 |
2.6250 |
3.3217 |
3.4467 |
4.2886 |
2.1366 |
3.4951 |
2.1705 |
2.8256 |
1.0990 |
2.1518 |
1.0970 |
2.1385 |
| C7 |
3.3877 |
3.2345 |
2.5587 |
2.5940 |
1.5288 |
1.5252 |
| 4.1566 |
4.1059 |
3.3217 |
2.6250 |
4.2886 |
3.4467 |
3.4951 |
2.1366 |
2.8256 |
2.1705 |
2.1518 |
1.0990 |
2.1385 |
1.0970 |
| H8 |
1.0969 |
2.1574 |
2.1415 |
3.0443 |
3.4896 |
4.1059 |
4.1566 |
| 1.7450 |
3.0268 |
2.3428 |
2.3364 |
2.5446 |
3.7978 |
4.2747 |
2.8469 |
3.7863 |
4.5957 |
4.2632 |
4.9732 |
5.2101 |
| H9 |
1.0969 |
2.1415 |
2.1574 |
3.4896 |
3.0443 |
4.1566 |
4.1059 |
1.7450 |
| 2.3428 |
3.0268 |
2.5446 |
2.3364 |
4.2747 |
3.7978 |
3.7863 |
2.8469 |
4.2632 |
4.5957 |
5.2101 |
4.9732 |
| H10 |
2.1620 |
1.0976 |
3.0540 |
2.1398 |
3.0411 |
2.6250 |
3.3217 |
3.0268 |
2.3428 |
| 3.7355 |
1.7419 |
3.8555 |
2.6044 |
4.0904 |
3.0456 |
2.5906 |
2.3410 |
4.1080 |
3.6076 |
4.0412 |
| H11 |
2.1620 |
3.0540 |
1.0976 |
3.0411 |
2.1398 |
3.3217 |
2.6250 |
2.3428 |
3.0268 |
3.7355 |
| 3.8555 |
1.7419 |
4.0904 |
2.6044 |
2.5906 |
3.0456 |
4.1080 |
2.3410 |
4.0412 |
3.6076 |
| H12 |
2.1398 |
1.0959 |
3.4928 |
2.1608 |
4.1051 |
3.4467 |
4.2886 |
2.3364 |
2.5446 |
1.7419 |
3.8555 |
| 4.2705 |
2.3204 |
5.1644 |
2.6631 |
3.9948 |
3.5587 |
4.7363 |
4.2295 |
5.2180 |
| H13 |
2.1398 |
3.4928 |
1.0959 |
4.1051 |
2.1608 |
4.2886 |
3.4467 |
2.5446 |
2.3364 |
3.8555 |
1.7419 |
4.2705 |
| 5.1644 |
2.3204 |
3.9948 |
2.6631 |
4.7363 |
3.5587 |
5.2180 |
4.2295 |
| H14 |
3.4769 |
2.1485 |
4.1045 |
1.0961 |
4.1725 |
2.1366 |
3.4951 |
3.7978 |
4.2747 |
2.6044 |
4.0904 |
2.3204 |
5.1644 |
| 5.2173 |
1.7483 |
4.3033 |
2.4918 |
3.8079 |
2.3724 |
4.2679 |
| H15 |
3.4769 |
4.1045 |
2.1485 |
4.1725 |
1.0961 |
3.4951 |
2.1366 |
4.2747 |
3.7978 |
4.0904 |
2.6044 |
5.1644 |
2.3204 |
5.2173 |
| 4.3033 |
1.7483 |
3.8079 |
2.4918 |
4.2679 |
2.3724 |
| H16 |
2.7346 |
2.1743 |
2.9610 |
1.0985 |
3.3783 |
2.1705 |
2.8256 |
2.8469 |
3.7863 |
3.0456 |
2.5906 |
2.6631 |
3.9948 |
1.7483 |
4.3033 |
| 3.9146 |
3.0607 |
2.7234 |
2.5482 |
3.8295 |
| H17 |
2.7346 |
2.9610 |
2.1743 |
3.3783 |
1.0985 |
2.8256 |
2.1705 |
3.7863 |
2.8469 |
2.5906 |
3.0456 |
3.9948 |
2.6631 |
4.3033 |
1.7483 |
3.9146 |
| 2.7234 |
3.0607 |
3.8295 |
2.5482 |
| H18 |
3.7307 |
2.7268 |
3.7579 |
2.1409 |
2.9161 |
1.0990 |
2.1518 |
4.5957 |
4.2632 |
2.3410 |
4.1080 |
3.5587 |
4.7363 |
2.4918 |
3.8079 |
3.0607 |
2.7234 |
| 3.0507 |
1.7495 |
2.4194 |
| H19 |
3.7307 |
3.7579 |
2.7268 |
2.9161 |
2.1409 |
2.1518 |
1.0990 |
4.2632 |
4.5957 |
4.1080 |
2.3410 |
4.7363 |
3.5587 |
3.8079 |
2.4918 |
2.7234 |
3.0607 |
3.0507 |
| 2.4194 |
1.7495 |
| H20 |
4.3760 |
3.4821 |
4.1625 |
2.1541 |
3.5059 |
1.0970 |
2.1385 |
4.9732 |
5.2101 |
3.6076 |
4.0412 |
4.2295 |
5.2180 |
2.3724 |
4.2679 |
2.5482 |
3.8295 |
1.7495 |
2.4194 |
| 2.4453 |
| H21 |
4.3760 |
4.1625 |
3.4821 |
3.5059 |
2.1541 |
2.1385 |
1.0970 |
5.2101 |
4.9732 |
4.0412 |
3.6076 |
5.2180 |
4.2295 |
4.2679 |
2.3724 |
3.8295 |
2.5482 |
2.4194 |
1.7495 |
2.4453 |
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Maximum atom distance is 5.2180Å
between atoms H12 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.226 |
|
C1 |
C3 |
C5 |
116.226 |
|
C2 |
C1 |
C3 |
116.537 |
|
C2 |
C4 |
C6 |
113.527 |
|
C3 |
C5 |
C7 |
113.527 |
|
C4 |
C6 |
C7 |
116.291 |
|
C5 |
C7 |
C6 |
116.291 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.518 |
|
C1 |
C2 |
H12 |
107.895 |
|
C1 |
C3 |
H11 |
109.518 |
|
C1 |
C3 |
H13 |
107.895 |
|
C2 |
C1 |
H8 |
109.202 |
|
C2 |
C1 |
H9 |
107.974 |
|
C2 |
C4 |
H14 |
108.642 |
|
C2 |
C4 |
H16 |
110.524 |
|
C3 |
C1 |
H8 |
107.974 |
|
C3 |
C1 |
H9 |
109.202 |
|
C3 |
C5 |
H15 |
108.642 |
|
C3 |
C5 |
H17 |
110.524 |
|
C4 |
C2 |
H10 |
107.890 |
|
C4 |
C2 |
H12 |
109.614 |
|
C4 |
C6 |
H18 |
108.006 |
|
C4 |
C6 |
H20 |
109.140 |
|
C5 |
C3 |
H11 |
107.890 |
|
C5 |
C3 |
H13 |
109.614 |
|
C5 |
C7 |
H19 |
108.006 |
|
C5 |
C7 |
H21 |
109.140 |
|
C6 |
C4 |
H14 |
107.838 |
|
C6 |
C4 |
H16 |
110.333 |
|
C6 |
C7 |
H19 |
109.089 |
|
C6 |
C7 |
H21 |
108.173 |
|
C7 |
C5 |
H15 |
107.838 |
|
C7 |
C5 |
H17 |
110.333 |
|
C7 |
C6 |
H18 |
109.089 |
|
C7 |
C6 |
H20 |
108.173 |
|
H8 |
C1 |
H9 |
105.392 |
|
H10 |
C2 |
H12 |
105.141 |
|
H11 |
C3 |
H13 |
105.141 |
|
H14 |
C4 |
H16 |
105.619 |
|
H15 |
C5 |
H17 |
105.619 |
|
H18 |
C6 |
H20 |
105.629 |
|
H19 |
C7 |
H21 |
105.629 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.