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Geometry for C4H10O (1-Propanol, 2-methyl-) 1A C1

1910171554
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

QCISD/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4478 0.0033 -0.3469   -0.4509 0.0143 -0.3427
C2 -0.7773 -0.6924 0.2476   0.7629 -0.7110 0.2396
C3 1.7144 -0.7744 0.0228   -1.7321 -0.7335 0.0380
C4 0.5481 1.4617 0.1074   -0.5121 1.4742 0.1141
O5 -2.0193 -0.1116 -0.1603   2.0145 -0.1594 -0.1793
H6 0.3278 -0.0133 -1.4357   -0.3413 -0.0037 -1.4326
H7 1.6583 -1.8101 -0.3202   -1.7038 -1.7698 -0.3066
H8 2.5969 -0.3170 -0.4287   -2.6076 -0.2546 -0.4048
H9 1.8618 -0.7845 1.1069   -1.8695 -0.7414 1.1234
H10 -0.3160 2.0473 -0.2142   0.3626 2.0395 -0.2150
H11 0.6206 1.5221 1.1983   -0.5731 1.5349 1.2056
H12 1.4365 1.9379 -0.3122   -1.3928 1.9719 -0.2967
H13 -0.8215 -1.7269 -0.0955   0.7793 -1.7458 -0.1049
H14 -0.7014 -0.7050 1.3434   0.6969 -0.7232 1.3361
H15 -2.1065 0.7534 0.2542   2.1261 0.7027 0.2354
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5292 1.5316 1.5309 2.4769 1.0956 2.1804 2.1743 2.1755 2.1861 2.1735 2.1729 2.1605 2.1632 2.7292
C2 1.5292 2.5032 2.5331 1.4305 2.1251 2.7394 3.4617 2.7770 2.8164 2.7860 3.4832 1.0908 1.0985 1.9639
C3 1.5316 2.5032 2.5235 3.7966 2.1516 1.0925 1.0917 1.0941 3.4844 2.8021 2.7470 2.7115 2.7541 4.1215
C4 1.5309 2.5331 2.5235 3.0230 2.1460 3.4815 2.7657 2.7875 1.0922 1.0949 1.0918 3.4762 2.7899 2.7513
O5 2.4769 1.4305 3.7966 3.0230 2.6731 4.0541 4.6286 4.1378 2.7505 3.3888 4.0207 2.0120 2.0857 0.9632
H6 1.0956 2.1251 2.1516 2.1460 2.6731 2.4987 2.5011 3.0680 2.4804 3.0628 2.5097 2.4604 3.0432 3.0609
H7 2.1804 2.7394 1.0925 3.4815 4.0541 2.4987 1.7670 1.7691 4.3346 3.8060 3.7546 2.4914 3.0915 4.5907
H8 2.1743 3.4617 1.0917 2.7657 4.6286 2.5011 1.7670 1.7655 3.7578 3.1519 2.5386 3.7127 3.7643 4.8717
H9 2.1755 2.7770 1.0941 2.7875 4.1378 3.0680 1.7691 1.7655 3.8087 2.6208 3.0993 3.0877 2.5753 4.3403
H10 2.1861 2.8164 3.4844 1.0922 2.7505 2.4804 4.3346 3.7578 3.8087 1.7743 1.7586 3.8098 3.1859 2.2582
H11 2.1735 2.7860 2.8021 1.0949 3.3888 3.0628 3.8060 3.1519 2.6208 1.7743 1.7664 3.7828 2.5940 2.9865
H12 2.1729 3.4832 2.7470 1.0918 4.0207 2.5097 3.7546 2.5386 3.0993 1.7586 1.7664 4.3100 3.7811 3.7784
H13 2.1605 1.0908 2.7115 3.4762 2.0120 2.4604 2.4914 3.7127 3.0877 3.8098 3.7828 4.3100 1.7689 2.8152
H14 2.1632 1.0985 2.7541 2.7899 2.0857 3.0432 3.0915 3.7643 2.5753 3.1859 2.5940 3.7811 1.7689 2.2994
H15 2.7292 1.9639 4.1215 2.7513 0.9632 3.0609 4.5907 4.8717 4.3403 2.2582 2.9865 3.7784 2.8152 2.2994
Maximum atom distance is 4.8717Å between atoms H8 and H15.
picture of 1-Propanol, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O5 113.585 C2 C1 C3 109.741
C2 C1 C4 111.745 C3 C1 C4 110.977
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.974 C1 C2 H14 109.737
C1 C3 H7 111.293 C1 C3 H8 110.849
C1 C3 H9 110.803 C1 C4 H10 111.815
C1 C4 H11 110.639 C1 C4 H12 110.775
C2 C1 H6 106.960 C2 O5 H15 108.687
C3 C1 H6 108.836 C4 C1 H6 108.451
O5 C2 H13 105.079 O5 C2 H14 110.434
H7 C3 H8 107.997 H7 C3 H9 108.016
H8 C3 H9 107.744 H10 C4 H11 108.436
H10 C4 H12 107.262 H11 C4 H12 107.756
H13 C2 H14 107.797

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