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Geometry for C4H8Cl2 (Butane, 1,2-dichloro-) 1A C1

1910171554
InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3 INChIKey=PQBOTZNYFQWRHU-UHFFFAOYSA-N

HF/daug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.8468 0.9575 1.4990   -0.9191 0.8828 1.5023
H2 -1.1785 -1.7269 -0.1553   1.3227 -1.6187 -0.1594
H3 -0.9953 -0.8543 1.3620   1.0722 -0.7629 1.3579
C4 -1.0183 -0.7620 0.2894   1.0818 -0.6705 0.2851
H5 0.1703 0.0210 -1.3064   -0.1779 0.0042 -1.3055
Cl6 1.5552 -1.3716 -0.0390   -1.4308 -1.5010 -0.0298
C7 0.2537 -0.1228 -0.2416   -0.2433 -0.1447 -0.2402
C8 0.6482 1.1707 0.4547   -0.7448 1.1108 0.4567
H9 2.7372 1.2805 -0.1249   -2.8383 1.0386 -0.1125
H10 2.0314 2.8143 0.3405   -2.2656 2.6285 0.3477
H11 1.6474 2.1144 -1.2173   -1.8302 1.9621 -1.2112
C12 1.8398 1.8817 -0.1756   -1.9966 1.7152 -0.1683
H13 -0.2151 1.8241 0.4222   0.0586 1.8365 0.4191
Cl14 -2.4601 0.2282 -0.1246   2.4305 0.4401 -0.1372
Atom - Atom Distances (Å)
  H1 H2 H3 C4 H5 Cl6 C7 C8 H9 H10 H11 C12 H13 Cl14
H1 3.7476 2.5874 2.8104 3.0340 2.8795 2.1327 1.0843 2.5129 2.4886 3.0591 2.1551 1.7431 3.7555
H2 3.7476 1.7599 1.0745 2.4898 2.7591 2.1521 3.4792 4.9374 5.5832 4.8856 4.7046 3.7244 2.3380
H3 2.5874 1.7599 1.0768 3.0405 2.9556 2.1602 2.7613 4.5497 4.8645 4.7381 4.2294 2.9437 2.3511
C4 2.8104 1.0745 1.0768 2.1383 2.6650 1.5193 2.5572 4.2950 4.7003 4.2011 3.9210 2.7111 1.7974
H5 3.0340 2.4898 3.0405 2.1383 2.3373 1.0777 2.1567 3.0937 3.7388 2.5637 2.7438 2.5274 2.8912
Cl6 2.8795 2.7591 2.9556 2.6650 2.3373 1.8150 2.7439 2.9048 4.2299 3.6808 3.2686 3.6822 4.3231
C7 2.1327 2.1521 2.1602 1.5193 1.0777 1.8150 1.5210 2.8549 3.4822 2.8106 2.5570 2.1097 2.7390
C8 1.0843 3.4792 2.7613 2.5572 2.1567 2.7439 1.5210 2.1707 2.1512 2.1644 1.5241 1.0832 3.2993
H9 2.5129 4.9374 4.5497 4.2950 3.0937 2.9048 2.8549 2.1707 1.7514 1.7539 1.0814 3.0514 5.3028
H10 2.4886 5.5832 4.8645 4.7003 3.7388 4.2299 3.4822 2.1512 1.7514 1.7504 1.0829 2.4564 5.2036
H11 3.0591 4.8856 4.7381 4.2011 2.5637 3.6808 2.8106 2.1644 1.7539 1.7504 1.0846 2.4983 4.6501
C12 2.1551 4.7046 4.2294 3.9210 2.7438 3.2686 2.5570 1.5241 1.0814 1.0829 1.0846 2.1409 4.6072
H13 1.7431 3.7244 2.9437 2.7111 2.5274 3.6822 2.1097 1.0832 3.0514 2.4564 2.4983 2.1409 2.8081
Cl14 3.7555 2.3380 2.3511 1.7974 2.8912 4.3231 2.7390 3.2993 5.3028 5.2036 4.6501 4.6072 2.8081
Maximum atom distance is 5.5832Å between atoms H2 and H10.
picture of Butane, 1,2-dichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C4 C7 Cl6 105.778 C4 C7 C8 114.513
Cl6 C7 C8 110.368 C7 C4 Cl14 111.060
C7 C8 C12 114.222
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C8 C7 108.736 H1 C8 C12 110.290
H1 C8 H13 107.069 H2 C4 H3 109.780
H2 C4 C7 110.975 H2 C4 Cl14 106.250
H3 C4 C7 111.489 H3 C4 Cl14 107.083
C4 C7 H5 109.671 H5 C7 Cl6 104.923
H5 C7 C8 111.031 C7 C8 H13 107.011
C8 C12 H9 111.716 C8 C12 H10 110.060
C8 C12 H11 111.011 H9 C12 H10 108.042
H9 C12 H11 108.150 H10 C12 H11 107.723
C12 C8 H13 109.227

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