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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C5H12O (2-Butanol, 3-methyl-)
1A C1
1910171554
InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3 INChIKey=MXLMTQWGSQIYOW-UHFFFAOYSA-N
B3PW91/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5668 |
-1.1486 |
0.0663 |
|
1.6393 |
-1.0415 |
0.0801 |
| H2 |
-2.5392 |
-1.1046 |
-0.4493 |
|
2.6080 |
-0.9379 |
-0.4340 |
| H3 |
-1.0759 |
-2.0961 |
-0.1924 |
|
1.2130 |
-2.0218 |
-0.1706 |
| H4 |
-1.7662 |
-1.1548 |
1.1522 |
|
1.8359 |
-1.0244 |
1.1664 |
| C5 |
1.6557 |
1.0529 |
-0.0545 |
|
-1.7218 |
0.9402 |
-0.0675 |
| H6 |
1.3187 |
2.0228 |
0.3407 |
|
-1.4508 |
1.9339 |
0.3191 |
| H7 |
2.6567 |
0.8619 |
0.3680 |
|
-2.7089 |
0.6872 |
0.3548 |
| H8 |
1.7614 |
1.1338 |
-1.1483 |
|
-1.8298 |
1.0037 |
-1.1623 |
| O9 |
1.2323 |
-1.3269 |
-0.1394 |
|
-1.1412 |
-1.4070 |
-0.1292 |
| H10 |
2.0975 |
-1.4399 |
0.2746 |
|
-1.9981 |
-1.5732 |
0.2842 |
| C11 |
0.7040 |
-0.0818 |
0.3084 |
|
-0.6978 |
-0.1254 |
0.3078 |
| H12 |
0.5763 |
-0.1007 |
1.4135 |
|
-0.5719 |
-0.1255 |
1.4133 |
| C13 |
-0.6909 |
0.0448 |
-0.3182 |
|
0.6872 |
0.0876 |
-0.3173 |
| H14 |
-0.5402 |
0.0215 |
-1.4142 |
|
0.5411 |
0.0442 |
-1.4134 |
| C15 |
-1.3762 |
1.3606 |
0.0514 |
|
1.2829 |
1.4493 |
0.0411 |
| H16 |
-1.4673 |
1.4695 |
1.1462 |
|
1.3638 |
1.5741 |
1.1351 |
| H17 |
-0.8394 |
2.2416 |
-0.3313 |
|
0.6898 |
2.2892 |
-0.3509 |
| H18 |
-2.3954 |
1.3928 |
-0.3648 |
|
2.2987 |
1.5451 |
-0.3734 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
O9 |
H10 |
C11 |
H12 |
C13 |
H14 |
C15 |
H16 |
H17 |
H18 |
| C1 |
|
1.1015 |
1.0981 |
1.1040 |
3.9046 |
4.2964 |
4.6873 |
4.2144 |
2.8123 |
3.6818 |
2.5206 |
2.7397 |
1.5295 |
2.1483 |
2.5164 |
2.8338 |
3.4901 |
2.7075 |
| H2 |
1.1015 |
| 1.7862 |
1.7790 |
4.7337 |
5.0288 |
5.6154 |
4.8984 |
3.7907 |
4.7049 |
3.4841 |
3.7662 |
2.1805 |
2.4891 |
2.7713 |
3.2126 |
3.7551 |
2.5029 |
| H3 |
1.0981 |
1.7862 |
| 1.7806 |
4.1710 |
4.7941 |
4.7954 |
4.4041 |
2.4335 |
3.2740 |
2.7343 |
3.0480 |
2.1789 |
2.5029 |
3.4783 |
3.8287 |
4.3464 |
3.7340 |
| H4 |
1.1040 |
1.7790 |
1.7806 |
| 4.2473 |
4.5025 |
4.9238 |
4.7931 |
3.2693 |
3.9723 |
2.8223 |
2.5820 |
2.1811 |
3.0779 |
2.7733 |
2.6413 |
3.8204 |
3.0311 |
| C5 |
3.9046 |
4.7337 |
4.1710 |
4.2473 |
|
1.1002 |
1.1031 |
1.1019 |
2.4187 |
2.5529 |
1.5247 |
2.1566 |
2.5676 |
2.7811 |
3.0494 |
3.3717 |
2.7777 |
4.0772 |
| H6 |
4.2964 |
5.0288 |
4.7941 |
4.5025 |
1.1002 |
| 1.7716 |
1.7898 |
3.3850 |
3.5497 |
2.1927 |
2.4922 |
2.8957 |
3.2466 |
2.7902 |
2.9525 |
2.2709 |
3.8327 |
| H7 |
4.6873 |
5.6154 |
4.7954 |
4.9238 |
1.1031 |
1.7716 |
| 1.7818 |
2.6604 |
2.3706 |
2.1696 |
2.5195 |
3.5136 |
3.7553 |
4.0760 |
4.2406 |
3.8230 |
5.1325 |
| H8 |
4.2144 |
4.8984 |
4.4041 |
4.7931 |
1.1019 |
1.7898 |
1.7818 |
| 2.7116 |
2.9599 |
2.1720 |
3.0808 |
2.8087 |
2.5700 |
3.3668 |
3.9752 |
2.9426 |
4.2379 |
| O9 |
2.8123 |
3.7907 |
2.4335 |
3.2693 |
2.4187 |
3.3850 |
2.6604 |
2.7116 |
|
0.9658 |
1.4248 |
2.0846 |
2.3691 |
2.5661 |
3.7501 |
4.0940 |
4.1308 |
4.5395 |
| H10 |
3.6818 |
4.7049 |
3.2740 |
3.9723 |
2.5529 |
3.5497 |
2.3706 |
2.9599 |
0.9658 |
| 1.9461 |
2.3248 |
3.2142 |
3.4562 |
4.4676 |
4.6831 |
4.7483 |
5.3496 |
| C11 |
2.5206 |
3.4841 |
2.7343 |
2.8223 |
1.5247 |
2.1927 |
2.1696 |
2.1720 |
1.4248 |
1.9461 |
|
1.1126 |
1.5345 |
2.1275 |
2.5444 |
2.7970 |
2.8618 |
3.4977 |
| H12 |
2.7397 |
3.7662 |
3.0480 |
2.5820 |
2.1566 |
2.4922 |
2.5195 |
3.0808 |
2.0846 |
2.3248 |
1.1126 |
| 2.1508 |
3.0426 |
2.7933 |
2.5909 |
3.2458 |
3.7714 |
| C13 |
1.5295 |
2.1805 |
2.1789 |
2.1811 |
2.5676 |
2.8957 |
3.5136 |
2.8087 |
2.3691 |
3.2142 |
1.5345 |
2.1508 |
|
1.1066 |
1.5289 |
2.1856 |
2.2018 |
2.1735 |
| H14 |
2.1483 |
2.4891 |
2.5029 |
3.0779 |
2.7811 |
3.2466 |
3.7553 |
2.5700 |
2.5661 |
3.4562 |
2.1275 |
3.0426 |
1.1066 |
| 2.1541 |
3.0842 |
2.4882 |
2.5344 |
| C15 |
2.5164 |
2.7713 |
3.4783 |
2.7733 |
3.0494 |
2.7902 |
4.0760 |
3.3668 |
3.7501 |
4.4676 |
2.5444 |
2.7933 |
1.5289 |
2.1541 |
|
1.1040 |
1.1004 |
1.1013 |
| H16 |
2.8338 |
3.2126 |
3.8287 |
2.6413 |
3.3717 |
2.9525 |
4.2406 |
3.9752 |
4.0940 |
4.6831 |
2.7970 |
2.5909 |
2.1856 |
3.0842 |
1.1040 |
| 1.7815 |
1.7750 |
| H17 |
3.4901 |
3.7551 |
4.3464 |
3.8204 |
2.7777 |
2.2709 |
3.8230 |
2.9426 |
4.1308 |
4.7483 |
2.8618 |
3.2458 |
2.2018 |
2.4882 |
1.1004 |
1.7815 |
| 1.7728 |
| H18 |
2.7075 |
2.5029 |
3.7340 |
3.0311 |
4.0772 |
3.8327 |
5.1325 |
4.2379 |
4.5395 |
5.3496 |
3.4977 |
3.7714 |
2.1735 |
2.5344 |
1.1013 |
1.7750 |
1.7728 |
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Maximum atom distance is 5.6154Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C13 |
C11 |
110.705 |
|
C1 |
C13 |
C15 |
110.734 |
|
C5 |
C11 |
O9 |
110.129 |
|
C5 |
C11 |
C13 |
114.132 |
|
O9 |
C11 |
C13 |
106.309 |
|
C11 |
C13 |
C15 |
112.321 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C13 |
H14 |
108.095 |
|
H2 |
C1 |
H3 |
108.594 |
|
H2 |
C1 |
H4 |
107.528 |
|
H2 |
C1 |
C13 |
110.899 |
|
H3 |
C1 |
H4 |
107.912 |
|
H3 |
C1 |
C13 |
110.981 |
|
H4 |
C1 |
C13 |
110.800 |
|
C5 |
C11 |
H12 |
108.704 |
|
H6 |
C5 |
H7 |
107.037 |
|
H6 |
C5 |
H8 |
108.739 |
|
H6 |
C5 |
C11 |
112.294 |
|
H7 |
C5 |
H8 |
107.811 |
|
H7 |
C5 |
C11 |
110.267 |
|
H8 |
C5 |
C11 |
110.530 |
|
O9 |
C11 |
H12 |
109.871 |
|
H10 |
O9 |
C11 |
107.433 |
|
C11 |
C13 |
H14 |
106.192 |
|
H12 |
C11 |
C13 |
107.614 |
|
C13 |
C15 |
H16 |
111.199 |
|
C13 |
C15 |
H17 |
112.724 |
|
C13 |
C15 |
H18 |
110.401 |
|
H14 |
C13 |
C15 |
108.580 |
|
H16 |
C15 |
H17 |
107.828 |
|
H16 |
C15 |
H18 |
107.192 |
|
H17 |
C15 |
H18 |
107.254 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.