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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
Maximum atom distance is 5.2317Å between atoms H12 and H21.
picture of cycloheptane
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
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.