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Geometry for C6H12 (Ethylcyclobutane) 1A C1

1910171554
InChI=1S/C6H12/c1-2-6-4-3-5-6/h6H,2-5H2,1H3 INChIKey=NEZRFXZYPAIZAD-UHFFFAOYSA-N

B1B95/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.3965 0.2577 -0.0477   -2.3979 0.2455 -0.0429
H2 2.7498 0.0817 0.9721   -2.7493 0.0569 0.9753
H3 3.2117 0.0079 -0.7304   -3.2123 -0.0016 -0.7275
H4 2.1992 1.3286 -0.1460   -2.2064 1.3184 -0.1303
C5 1.1498 -0.5645 -0.3416   -1.1470 -0.5670 -0.3465
H6 1.3810 -1.6313 -0.2440   -1.3725 -1.6360 -0.2597
H7 0.8444 -0.4144 -1.3845   -0.8434 -0.4045 -1.3880
C8 -1.7868 0.3211 -0.5433   1.7845 0.3362 -0.5414
H9 -2.8270 0.6281 -0.4287   2.8233 0.6476 -0.4245
H10 -1.5610 0.2760 -1.6105   1.5580 0.3010 -1.6088
C11 -0.7178 1.1103 0.2385   0.7121 1.1115 0.2494
H12 -1.1343 1.5875 1.1277   1.1269 1.5817 1.1432
H13 -0.1368 1.8553 -0.3101   0.1266 1.8591 -0.2909
C14 -0.0176 -0.2293 0.5748   0.0193 -0.2352 0.5723
H15 0.2993 -0.3439 1.6154   -0.2960 -0.3622 1.6120
C16 -1.3305 -0.9528 0.1952   1.3357 -0.9477 0.1842
H17 -1.2377 -1.8725 -0.3869   1.2473 -1.8618 -0.4074
H18 -1.9503 -1.1581 1.0704   1.9574 -1.1588 1.0566
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 C11 H12 H13 C14 H15 C16 H17 H18
C1 1.0936 1.0923 1.0933 1.5221 2.1536 2.1559 4.2130 5.2505 4.2549 3.2415 3.9517 3.0064 2.5401 2.7434 3.9262 4.2262 4.7063
H2 1.0936 1.7656 1.7630 2.1688 2.5074 3.0709 4.7890 5.7760 5.0290 3.6906 4.1687 3.6224 2.8130 2.5691 4.2805 4.6439 4.8618
H3 1.0923 1.7656 1.7638 2.1749 2.5050 2.4920 5.0117 6.0780 4.8605 4.1945 4.9835 3.8472 3.4911 3.7562 4.7340 4.8426 5.5900
H4 1.0933 1.7630 1.7638 2.1733 3.0725 2.5314 4.1305 5.0827 4.1703 2.9503 3.5779 2.4002 2.8037 3.0838 4.2167 4.7030 4.9882
C5 1.5221 2.1688 2.1749 2.1733 1.0960 1.0970 3.0738 4.1527 3.1088 2.5747 3.4651 2.7407 1.5214 2.1452 2.5672 2.7227 3.4578
H6 2.1536 2.5074 2.5050 3.0725 1.0960 1.7520 3.7331 4.7798 3.7630 3.4862 4.3092 3.8032 2.1429 2.5070 2.8294 2.6337 3.6123
H7 2.1559 3.0709 2.4920 2.5314 1.0970 1.7520 2.8586 3.9344 2.5127 2.7201 3.7728 2.6960 2.1485 3.0499 2.7415 2.7306 3.7934
C8 4.2130 4.7890 5.0117 4.1305 3.0738 3.7331 2.8586 1.0907 1.0917 1.5417 2.1958 2.2651 2.1640 3.0747 1.5416 2.2667 2.1952
H9 5.2505 5.7760 6.0780 5.0827 4.1527 4.7798 3.9344 1.0907 1.7673 2.2642 2.4916 2.9593 3.1040 3.8596 2.2645 2.9632 2.4913
H10 4.2549 5.0290 4.8605 4.1703 3.1088 3.7630 2.5127 1.0917 1.7673 2.1967 3.0659 2.4926 2.7226 3.7751 2.1963 2.4935 3.0652
C11 3.2415 3.6906 4.1945 2.9503 2.5747 3.4862 2.7201 1.5417 2.2642 2.1967 1.0918 1.0925 1.5485 2.2461 2.1526 3.0917 2.7124
H12 3.9517 4.1687 4.9835 3.5779 3.4651 4.3092 3.7728 2.1958 2.4916 3.0659 1.0918 1.7703 2.2031 2.4542 2.7131 3.7784 2.8649
H13 3.0064 3.6224 3.8472 2.4002 2.7407 3.8032 2.6960 2.2651 2.9593 2.4926 1.0925 1.7703 2.2678 2.9553 3.0928 3.8877 3.7783
C14 2.5401 2.8130 3.4911 2.8037 1.5214 2.1429 2.1485 2.1640 3.1040 2.7226 1.5485 2.2031 2.2678 1.0938 1.5464 2.2613 2.2008
H15 2.7434 2.5691 3.7562 3.0838 2.1452 2.5070 3.0499 3.0747 3.8596 3.7751 2.2461 2.4542 2.9553 1.0938 2.2459 2.9510 2.4537
C16 3.9262 4.2805 4.7340 4.2167 2.5672 2.8294 2.7415 1.5416 2.2645 2.1963 2.1526 2.7131 3.0928 1.5464 2.2459 1.0924 1.0919
H17 4.2262 4.6439 4.8426 4.7030 2.7227 2.6337 2.7306 2.2667 2.9632 2.4935 3.0917 3.7784 3.8877 2.2613 2.9510 1.0924 1.7725
H18 4.7063 4.8618 5.5900 4.9882 3.4578 3.6123 3.7934 2.1952 2.4913 3.0652 2.7124 2.8649 3.7783 2.2008 2.4537 1.0919 1.7725
Maximum atom distance is 6.0780Å between atoms H3 and H9.
picture of Ethylcyclobutane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C14 113.151 C5 C14 C11 113.997
C5 C14 C16 113.612 C8 C11 C14 88.901
C8 C16 C14 88.983 C11 C8 C16 88.559
C11 C14 C16 88.139
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 109.620 C1 C5 H7 109.738
H2 C1 H3 107.754 H2 C1 H4 107.448
H2 C1 C5 110.964 H3 C1 H4 107.606
H3 C1 C5 111.535 H4 C1 C5 111.343
C5 C14 H15 109.131 H6 C5 H7 106.055
H6 C5 C14 108.825 H7 C5 C14 109.202
C8 C11 H12 111.853 C8 C11 H13 117.595
C8 C16 H17 117.746 C8 C16 H18 111.803
H9 C8 H10 108.155 H9 C8 C11 117.645
H9 C8 C16 117.682 H10 C8 C11 111.926
H10 C8 C16 111.900 C11 C14 H15 115.352
H12 C11 H13 108.288 H12 C11 C14 111.948
H13 C11 C14 117.292 C14 C16 H17 116.908
C14 C16 H18 111.914 H15 C14 C16 115.496
H17 C16 H18 108.482

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