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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

HF/daug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4433 0.0039 -0.3413   -0.4461 0.0146 -0.3374
C2 -0.7894 -0.6765 0.2475   0.7754 -0.6951 0.2402
C3 1.6977 -0.7891 0.0223   -1.7156 -0.7489 0.0368
C4 0.5654 1.4597 0.1069   -0.5299 1.4726 0.1127
O5 -2.0026 -0.1056 -0.1634   1.9980 -0.1526 -0.1810
H6 0.3286 -0.0097 -1.4215   -0.3412 -0.0010 -1.4185
H7 1.6319 -1.8139 -0.3256   -1.6769 -1.7748 -0.3122
H8 2.5799 -0.3448 -0.4231   -2.5909 -0.2836 -0.4006
H9 1.8489 -0.8124 1.0974   -1.8578 -0.7694 1.1132
H10 -0.2906 2.0493 -0.2006   0.3370 2.0420 -0.2021
H11 0.6546 1.5290 1.1876   -0.6080 1.5431 1.1941
H12 1.4441 1.9239 -0.3251   -1.4012 1.9576 -0.3114
H13 -0.8237 -1.7070 -0.0799   0.7825 -1.7259 -0.0880
H14 -0.7224 -0.6844 1.3342   0.7178 -0.7022 1.3274
H15 -2.1324 0.7269 0.2509   2.1511 0.6763 0.2325
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5262 1.5279 1.5282 2.4548 1.0863 2.1720 2.1664 2.1706 2.1776 2.1698 2.1653 2.1450 2.1541 2.7400
C2 1.5262 2.4998 2.5335 1.4023 2.1165 2.7358 3.4513 2.7751 2.8070 2.7988 3.4755 1.0818 1.0888 1.9425
C3 1.5279 2.4998 2.5193 3.7675 2.1369 1.0843 1.0835 1.0859 3.4727 2.7964 2.7469 2.6852 2.7548 4.1256
C4 1.5282 2.5335 2.5193 3.0196 2.1334 3.4701 2.7560 2.7912 1.0839 1.0865 1.0837 3.4631 2.7860 2.7992
O5 2.4548 1.4023 3.7675 3.0196 2.6507 4.0192 4.5961 4.1137 2.7524 3.3997 4.0032 1.9903 2.0534 0.9389
H6 1.0863 2.1165 2.1369 2.1334 2.6507 2.4809 2.4854 3.0496 2.4725 3.0465 2.4871 2.4512 3.0255 3.0652
H7 2.1720 2.7358 1.0843 3.4701 4.0192 2.4809 1.7512 1.7536 4.3169 3.7974 3.7426 2.4701 3.0941 4.5780
H8 2.1664 3.4513 1.0835 2.7560 4.5961 2.4854 1.7512 1.7507 3.7444 3.1324 2.5390 3.6821 3.7562 4.8794
H9 2.1706 2.7751 1.0859 2.7912 4.1137 3.0496 1.7536 1.7507 3.8015 2.6299 3.1104 3.0543 2.5854 4.3516
H10 2.1776 2.8070 3.4727 1.0839 2.7524 2.4725 4.3169 3.7444 3.8015 1.7582 1.7437 3.7959 3.1647 2.3119
H11 2.1698 2.7988 2.7964 1.0865 3.3997 3.0465 3.7974 3.1324 2.6299 1.7582 1.7515 3.7767 2.6109 3.0477
H12 2.1653 3.4755 2.7469 1.0837 4.0032 2.4871 3.7426 2.5390 3.1104 1.7437 1.7515 4.2880 3.7750 3.8153
H13 2.1450 1.0818 2.6852 3.4631 1.9903 2.4512 2.4701 3.6821 3.0543 3.7959 3.7767 4.2880 1.7481 2.7832
H14 2.1541 1.0888 2.7548 2.7860 2.0534 3.0255 3.0941 3.7562 2.5854 3.1647 2.6109 3.7750 1.7481 2.2701
H15 2.7400 1.9425 4.1256 2.7992 0.9389 3.0652 4.5780 4.8794 4.3516 2.3119 3.0477 3.8153 2.7832 2.2701
Maximum atom distance is 4.8794Å 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 113.845 C2 C1 C3 109.871
C2 C1 C4 112.092 C3 C1 C4 111.044
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.484 C1 C2 H14 109.791
C1 C3 H7 111.367 C1 C3 H8 110.961
C1 C3 H9 111.162 C1 C4 H10 111.829
C1 C4 H11 111.040 C1 C4 H12 110.847
C2 C1 H6 107.017 C2 O5 H15 110.569
C3 C1 H6 108.472 C4 C1 H6 108.183
O5 C2 H13 105.768 O5 C2 H14 110.399
H7 C3 H8 107.765 H7 C3 H9 107.811
H8 C3 H9 107.606 H10 C4 H11 108.205
H10 C4 H12 107.114 H11 C4 H12 107.617
H13 C2 H14 107.282

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