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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
B3LYPultrafine/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.7721 |
|
1.7157 |
0.4435 |
0.0000 |
| C2 |
0.7037 |
1.1077 |
0.9681 |
|
0.6601 |
1.3147 |
0.7037 |
| C3 |
-0.7037 |
-1.1077 |
0.9681 |
|
1.2145 |
-0.8301 |
-0.7037 |
| C4 |
0.0000 |
1.5769 |
-0.3139 |
|
-0.6985 |
1.4482 |
0.0000 |
| C5 |
0.0000 |
-1.5769 |
-0.3139 |
|
0.0908 |
-1.6053 |
0.0000 |
| C6 |
0.3021 |
0.7039 |
-1.5395 |
|
-1.6666 |
0.2962 |
0.3021 |
| C7 |
-0.3021 |
-0.7039 |
-1.5395 |
|
-1.3143 |
-1.0667 |
-0.3021 |
| H8 |
-0.7422 |
0.4558 |
2.4332 |
|
2.2417 |
1.0502 |
-0.7422 |
| H9 |
0.7422 |
-0.4558 |
2.4332 |
|
2.4699 |
0.1677 |
0.7422 |
| H10 |
1.7103 |
0.7769 |
0.6961 |
|
0.4795 |
0.9263 |
1.7103 |
| H11 |
-1.7103 |
-0.7769 |
0.6961 |
|
0.8683 |
-0.5779 |
-1.7103 |
| H12 |
0.8486 |
1.9612 |
1.6349 |
|
1.0920 |
2.3079 |
0.8486 |
| H13 |
-0.8486 |
-1.9612 |
1.6349 |
|
2.0737 |
-1.4896 |
-0.8486 |
| H14 |
0.3331 |
2.5932 |
-0.5385 |
|
-1.1704 |
2.3759 |
0.3331 |
| H15 |
-0.3331 |
-2.5932 |
-0.5385 |
|
0.1276 |
-2.6455 |
-0.3331 |
| H16 |
-1.0810 |
1.6452 |
-0.1538 |
|
-0.5606 |
1.5543 |
-1.0810 |
| H17 |
1.0810 |
-1.6452 |
-0.1538 |
|
0.2628 |
-1.6313 |
1.0810 |
| H18 |
1.3902 |
0.6254 |
-1.6383 |
|
-1.7427 |
0.1954 |
1.3902 |
| H19 |
-1.3902 |
-0.6254 |
-1.6383 |
|
-1.4297 |
-1.0155 |
-1.3902 |
| H20 |
-0.0437 |
1.2213 |
-2.4387 |
|
-2.6668 |
0.5721 |
-0.0437 |
| H21 |
0.0437 |
-1.2213 |
-2.4387 |
|
-2.0554 |
-1.7928 |
0.0437 |
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 |
|
1.5390 |
1.5390 |
2.6150 |
2.6150 |
3.3990 |
3.3990 |
1.0935 |
1.0935 |
2.1648 |
2.1648 |
2.1413 |
2.1413 |
3.4892 |
3.4892 |
2.7539 |
2.7539 |
3.7356 |
3.7356 |
4.3846 |
4.3846 |
| C2 |
1.5390 |
| 2.6246 |
1.5359 |
3.0571 |
2.5714 |
3.2529 |
2.1592 |
2.1430 |
1.0939 |
3.0745 |
1.0927 |
3.5031 |
2.1480 |
4.1282 |
2.1755 |
2.9965 |
2.7381 |
3.7658 |
3.4897 |
4.1793 |
| C3 |
1.5390 |
2.6246 |
| 3.0571 |
1.5359 |
3.2529 |
2.5714 |
2.1430 |
2.1592 |
3.0745 |
1.0939 |
3.5031 |
1.0927 |
4.1282 |
2.1480 |
2.9965 |
2.1755 |
3.7658 |
2.7381 |
4.1793 |
3.4897 |
| C4 |
2.6150 |
1.5359 |
3.0571 |
| 3.1538 |
1.5348 |
2.6068 |
3.0585 |
3.4970 |
2.1413 |
3.0798 |
2.1599 |
4.1274 |
1.0929 |
4.1895 |
1.0949 |
3.4024 |
2.1430 |
2.9218 |
2.1548 |
3.5138 |
| C5 |
2.6150 |
3.0571 |
1.5359 |
3.1538 |
| 2.6068 |
1.5348 |
3.4970 |
3.0585 |
3.0798 |
2.1413 |
4.1274 |
2.1599 |
4.1895 |
1.0929 |
3.4024 |
1.0949 |
2.9218 |
2.1430 |
3.5138 |
2.1548 |
| C6 |
3.3990 |
2.5714 |
3.2529 |
1.5348 |
2.6068 |
|
1.5319 |
4.1151 |
4.1618 |
2.6431 |
3.3526 |
3.4577 |
4.3015 |
2.1384 |
3.5037 |
2.1723 |
2.8363 |
1.0954 |
2.1542 |
1.0936 |
2.1405 |
| C7 |
3.3990 |
3.2529 |
2.5714 |
2.6068 |
1.5348 |
1.5319 |
| 4.1618 |
4.1151 |
3.3526 |
2.6431 |
4.3015 |
3.4577 |
3.5037 |
2.1384 |
2.8363 |
2.1723 |
2.1542 |
1.0954 |
2.1405 |
1.0936 |
| H8 |
1.0935 |
2.1592 |
2.1430 |
3.0585 |
3.4970 |
4.1151 |
4.1618 |
| 1.7419 |
3.0225 |
2.3397 |
2.3311 |
2.5476 |
3.8153 |
4.2773 |
2.8674 |
3.7988 |
4.5993 |
4.2622 |
4.9810 |
5.2121 |
| H9 |
1.0935 |
2.1430 |
2.1592 |
3.4970 |
3.0585 |
4.1618 |
4.1151 |
1.7419 |
| 2.3397 |
3.0225 |
2.5476 |
2.3311 |
4.2773 |
3.8153 |
3.7988 |
2.8674 |
4.2622 |
4.5993 |
5.2121 |
4.9810 |
| H10 |
2.1648 |
1.0939 |
3.0745 |
2.1413 |
3.0798 |
2.6431 |
3.3526 |
3.0225 |
2.3397 |
| 3.7569 |
1.7396 |
3.8634 |
2.5923 |
4.1300 |
3.0442 |
2.6428 |
2.3611 |
4.1266 |
3.6195 |
4.0740 |
| H11 |
2.1648 |
3.0745 |
1.0939 |
3.0798 |
2.1413 |
3.3526 |
2.6431 |
2.3397 |
3.0225 |
3.7569 |
| 3.8634 |
1.7396 |
4.1300 |
2.5923 |
2.6428 |
3.0442 |
4.1266 |
2.3611 |
4.0740 |
3.6195 |
| H12 |
2.1413 |
1.0927 |
3.5031 |
2.1599 |
4.1274 |
3.4577 |
4.3015 |
2.3311 |
2.5476 |
1.7396 |
3.8634 |
| 4.2738 |
2.3214 |
5.1829 |
2.6500 |
4.0322 |
3.5765 |
4.7346 |
4.2353 |
5.2317 |
| H13 |
2.1413 |
3.5031 |
1.0927 |
4.1274 |
2.1599 |
4.3015 |
3.4577 |
2.5476 |
2.3311 |
3.8634 |
1.7396 |
4.2738 |
| 5.1829 |
2.3214 |
4.0322 |
2.6500 |
4.7346 |
3.5765 |
5.2317 |
4.2353 |
| H14 |
3.4892 |
2.1480 |
4.1282 |
1.0929 |
4.1895 |
2.1384 |
3.5037 |
3.8153 |
4.2773 |
2.5923 |
4.1300 |
2.3214 |
5.1829 |
| 5.2291 |
1.7455 |
4.3210 |
2.4899 |
3.8130 |
2.3738 |
4.2715 |
| H15 |
3.4892 |
4.1282 |
2.1480 |
4.1895 |
1.0929 |
3.5037 |
2.1384 |
4.2773 |
3.8153 |
4.1300 |
2.5923 |
5.1829 |
2.3214 |
5.2291 |
| 4.3210 |
1.7455 |
3.8130 |
2.4899 |
4.2715 |
2.3738 |
| H16 |
2.7539 |
2.1755 |
2.9965 |
1.0949 |
3.4024 |
2.1723 |
2.8363 |
2.8674 |
3.7988 |
3.0442 |
2.6428 |
2.6500 |
4.0322 |
1.7455 |
4.3210 |
| 3.9371 |
3.0579 |
2.7303 |
2.5449 |
3.8344 |
| H17 |
2.7539 |
2.9965 |
2.1755 |
3.4024 |
1.0949 |
2.8363 |
2.1723 |
3.7988 |
2.8674 |
2.6428 |
3.0442 |
4.0322 |
2.6500 |
4.3210 |
1.7455 |
3.9371 |
| 2.7303 |
3.0579 |
3.8344 |
2.5449 |
| H18 |
3.7356 |
2.7381 |
3.7658 |
2.1430 |
2.9218 |
1.0954 |
2.1542 |
4.5993 |
4.2622 |
2.3611 |
4.1266 |
3.5765 |
4.7346 |
2.4899 |
3.8130 |
3.0579 |
2.7303 |
| 3.0488 |
1.7470 |
2.4216 |
| H19 |
3.7356 |
3.7658 |
2.7381 |
2.9218 |
2.1430 |
2.1542 |
1.0954 |
4.2622 |
4.5993 |
4.1266 |
2.3611 |
4.7346 |
3.5765 |
3.8130 |
2.4899 |
2.7303 |
3.0579 |
3.0488 |
| 2.4216 |
1.7470 |
| H20 |
4.3846 |
3.4897 |
4.1793 |
2.1548 |
3.5138 |
1.0936 |
2.1405 |
4.9810 |
5.2121 |
3.6195 |
4.0740 |
4.2353 |
5.2317 |
2.3738 |
4.2715 |
2.5449 |
3.8344 |
1.7470 |
2.4216 |
| 2.4442 |
| H21 |
4.3846 |
4.1793 |
3.4897 |
3.5138 |
2.1548 |
2.1405 |
1.0936 |
5.2121 |
4.9810 |
4.0740 |
3.6195 |
5.2317 |
4.2353 |
4.2715 |
2.3738 |
3.8344 |
2.5449 |
2.4216 |
1.7470 |
2.4442 |
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Maximum atom distance is 5.2317Å
between atoms H12 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.516 |
|
C1 |
C3 |
C5 |
116.516 |
|
C2 |
C1 |
C3 |
117.012 |
|
C2 |
C4 |
C6 |
113.739 |
|
C3 |
C5 |
C7 |
113.739 |
|
C4 |
C6 |
C7 |
116.431 |
|
C5 |
C7 |
C6 |
116.431 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.450 |
|
C1 |
C2 |
H12 |
107.700 |
|
C1 |
C3 |
H11 |
109.450 |
|
C1 |
C3 |
H13 |
107.700 |
|
C2 |
C1 |
H8 |
109.038 |
|
C2 |
C1 |
H9 |
107.789 |
|
C2 |
C4 |
H14 |
108.422 |
|
C2 |
C4 |
H16 |
110.448 |
|
C3 |
C1 |
H8 |
107.789 |
|
C3 |
C1 |
H9 |
109.038 |
|
C3 |
C5 |
H15 |
108.422 |
|
C3 |
C5 |
H17 |
110.448 |
|
C4 |
C2 |
H10 |
107.843 |
|
C4 |
C2 |
H12 |
109.358 |
|
C4 |
C6 |
H18 |
107.959 |
|
C4 |
C6 |
H20 |
108.979 |
|
C5 |
C3 |
H11 |
107.843 |
|
C5 |
C3 |
H13 |
109.358 |
|
C5 |
C7 |
H19 |
107.959 |
|
C5 |
C7 |
H21 |
108.979 |
|
C6 |
C4 |
H14 |
107.750 |
|
C6 |
C4 |
H16 |
110.275 |
|
C6 |
C7 |
H19 |
109.021 |
|
C6 |
C7 |
H21 |
108.067 |
|
C7 |
C5 |
H15 |
107.750 |
|
C7 |
C5 |
H17 |
110.275 |
|
C7 |
C6 |
H18 |
109.021 |
|
C7 |
C6 |
H20 |
108.067 |
|
H8 |
C1 |
H9 |
105.598 |
|
H10 |
C2 |
H12 |
105.423 |
|
H11 |
C3 |
H13 |
105.423 |
|
H14 |
C4 |
H16 |
105.846 |
|
H15 |
C5 |
H17 |
105.846 |
|
H18 |
C6 |
H20 |
105.889 |
|
H19 |
C7 |
H21 |
105.889 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.