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Geometry for C4H10O (1-Butanol) 1A' CS

1910171554
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3498 -0.3396 0.0000   -1.3023 0.4912 0.0000
C2 0.0000 0.3435 0.0000   -0.0392 -0.3413 0.0000
C3 -1.1604 -0.6439 0.0000   1.2262 0.5074 0.0000
C4 -2.5191 0.0437 0.0000   2.4977 -0.3305 0.0000
O5 2.3465 0.6518 0.0000   -2.4055 -0.3801 0.0000
H6 1.4548 -0.9700 0.8779   -1.3348 1.1295 0.8779
H7 1.4548 -0.9700 -0.8779   -1.3348 1.1295 -0.8779
H8 -0.0608 0.9883 0.8703   -0.0522 -0.9888 0.8703
H9 -0.0608 0.9883 -0.8703   -0.0522 -0.9888 -0.8703
H10 -1.0864 -1.2911 0.8692   1.2264 1.1588 0.8692
H11 -1.0864 -1.2911 -0.8692   1.2264 1.1588 -0.8692
H12 -3.3243 -0.6808 0.0000   3.3802 0.2975 0.0000
H13 -2.6384 0.6721 0.8753   2.5446 -0.9684 0.8753
H14 -2.6384 0.6721 -0.8753   2.5446 -0.9684 -0.8753
H15 3.1913 0.2452 0.0000   -3.1985 0.1201 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5129 2.5286 3.8879 1.4058 1.0859 1.0859 2.1238 2.1238 2.7561 2.7561 4.6866 4.2066 4.2066 1.9321
C2 1.5129 1.5236 2.5369 2.3667 2.1477 2.1477 1.0848 1.0848 2.1465 2.1465 3.4785 2.7991 2.7991 3.1929
C3 2.5286 1.5236 1.5227 3.7386 2.7779 2.7779 2.1518 2.1518 1.0862 1.0862 2.1642 2.1639 2.1639 4.4416
C4 3.8879 2.5369 1.5227 4.9034 4.1941 4.1941 2.7736 2.7736 2.1423 2.1423 1.0832 1.0841 1.0841 5.7140
O5 1.4058 2.3667 3.7386 4.9034 2.0484 2.0484 2.5818 2.5818 4.0392 4.0392 5.8253 5.0612 5.0612 0.9376
H6 1.0859 2.1477 2.7779 4.1941 2.0484 1.7559 2.4763 3.0312 2.5614 3.1005 4.8677 4.4103 4.7460 2.2941
H7 1.0859 2.1477 2.7779 4.1941 2.0484 1.7559 3.0312 2.4763 3.1005 2.5614 4.8677 4.7460 4.4103 2.2941
H8 2.1238 1.0848 2.1518 2.7736 2.5818 2.4763 3.0312 1.7405 2.4994 3.0451 3.7674 2.5968 3.1290 3.4476
H9 2.1238 1.0848 2.1518 2.7736 2.5818 3.0312 2.4763 1.7405 3.0451 2.4994 3.7674 3.1290 2.5968 3.4476
H10 2.7561 2.1465 1.0862 2.1423 4.0392 2.5614 3.1005 2.4994 3.0451 1.7384 2.4771 2.5025 3.0505 4.6276
H11 2.7561 2.1465 1.0862 2.1423 4.0392 3.1005 2.5614 3.0451 2.4994 1.7384 2.4771 3.0505 2.5025 4.6276
H12 4.6866 3.4785 2.1642 1.0832 5.8253 4.8677 4.8677 3.7674 3.7674 2.4771 2.4771 1.7513 1.7513 6.5811
H13 4.2066 2.7991 2.1639 1.0841 5.0612 4.4103 4.7460 2.5968 3.1290 2.5025 3.0505 1.7513 1.7505 5.9105
H14 4.2066 2.7991 2.1639 1.0841 5.0612 4.7460 4.4103 3.1290 2.5968 3.0505 2.5025 1.7513 1.7505 5.9105
H15 1.9321 3.1929 4.4416 5.7140 0.9376 2.2941 2.2941 3.4476 3.4476 4.6276 4.6276 6.5811 5.9105 5.9105
Maximum atom distance is 6.5811Å between atoms H12 and H15.
picture of 1-Butanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 112.762 C2 C1 O5 108.309
C2 C3 C4 112.764
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.567 C1 C2 H9 108.567
C1 O5 H15 109.451 C2 C1 H6 110.389
C2 C1 H7 110.389 C2 C3 H10 109.527
C2 C3 H11 109.527 C3 C2 H8 110.027
C3 C2 H9 110.027 C3 C4 H12 111.180
C3 C4 H13 111.095 C3 C4 H14 111.095
C4 C3 H10 109.258 C4 C3 H11 109.258
O5 C1 H6 109.930 O5 C1 H7 109.930
H6 C1 H7 107.895 H8 C2 H9 106.691
H10 C3 H11 106.299 H12 C4 H13 107.815
H12 C4 H14 107.815 H13 C4 H14 107.680

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