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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
B1B95/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5654 |
-1.1420 |
0.0739 |
|
1.6438 |
-1.0247 |
0.0882 |
| H2 |
-2.5337 |
-1.0899 |
-0.4281 |
|
2.6074 |
-0.9071 |
-0.4119 |
| H3 |
-1.0900 |
-2.0863 |
-0.1846 |
|
1.2390 |
-2.0034 |
-0.1627 |
| H4 |
-1.7501 |
-1.1379 |
1.1526 |
|
1.8244 |
-0.9976 |
1.1673 |
| C5 |
1.6377 |
1.0538 |
-0.0461 |
|
-1.7097 |
0.9318 |
-0.0598 |
| H6 |
1.2953 |
2.0066 |
0.3595 |
|
-1.4385 |
1.9106 |
0.3378 |
| H7 |
2.6347 |
0.8653 |
0.3613 |
|
-2.6916 |
0.6752 |
0.3469 |
| H8 |
1.7279 |
1.1430 |
-1.1308 |
|
-1.8027 |
1.0045 |
-1.1455 |
| O9 |
1.2335 |
-1.3230 |
-0.1450 |
|
-1.1339 |
-1.4102 |
-0.1357 |
| H10 |
2.1001 |
-1.4301 |
0.2508 |
|
-1.9917 |
-1.5763 |
0.2589 |
| C11 |
0.6978 |
-0.0858 |
0.3091 |
|
-0.6907 |
-0.1334 |
0.3082 |
| H12 |
0.5675 |
-0.1165 |
1.4030 |
|
-0.5619 |
-0.1447 |
1.4026 |
| C13 |
-0.6867 |
0.0394 |
-0.3215 |
|
0.6831 |
0.0862 |
-0.3202 |
| H14 |
-0.5327 |
0.0094 |
-1.4068 |
|
0.5349 |
0.0352 |
-1.4055 |
| C15 |
-1.3595 |
1.3576 |
0.0442 |
|
1.2574 |
1.4529 |
0.0350 |
| H16 |
-1.4308 |
1.4710 |
1.1303 |
|
1.3169 |
1.5811 |
1.1201 |
| H17 |
-0.8246 |
2.2224 |
-0.3504 |
|
0.6624 |
2.2731 |
-0.3689 |
| H18 |
-2.3751 |
1.3890 |
-0.3544 |
|
2.2693 |
1.5543 |
-0.3614 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
O9 |
H10 |
C11 |
H12 |
C13 |
H14 |
C15 |
H16 |
H17 |
H18 |
| C1 |
|
1.0920 |
1.0884 |
1.0944 |
3.8853 |
4.2637 |
4.6640 |
4.1855 |
2.8133 |
3.6811 |
2.5086 |
2.7143 |
1.5245 |
2.1411 |
2.5082 |
2.8217 |
3.4710 |
2.6916 |
| H2 |
1.0920 |
| 1.7710 |
1.7649 |
4.7056 |
4.9870 |
5.5820 |
4.8622 |
3.7851 |
4.6957 |
3.4633 |
3.7306 |
2.1675 |
2.4840 |
2.7553 |
3.1943 |
3.7281 |
2.4850 |
| H3 |
1.0884 |
1.7710 |
| 1.7673 |
4.1618 |
4.7685 |
4.7837 |
4.3891 |
2.4461 |
3.2859 |
2.7281 |
3.0245 |
2.1680 |
2.4892 |
3.4620 |
3.8079 |
4.3201 |
3.7092 |
| H4 |
1.0944 |
1.7649 |
1.7673 |
| 4.2092 |
4.4488 |
4.8852 |
4.7448 |
3.2588 |
3.9652 |
2.7948 |
2.5450 |
2.1656 |
3.0575 |
2.7584 |
2.6285 |
3.7957 |
3.0078 |
| C5 |
3.8853 |
4.7056 |
4.1618 |
4.2092 |
|
1.0907 |
1.0933 |
1.0921 |
2.4129 |
2.5440 |
1.5193 |
2.1482 |
2.5511 |
2.7664 |
3.0140 |
3.3127 |
2.7425 |
4.0386 |
| H6 |
4.2637 |
4.9870 |
4.7685 |
4.4488 |
1.0907 |
| 1.7597 |
1.7759 |
3.3682 |
3.5314 |
2.1766 |
2.4752 |
2.8744 |
3.2327 |
2.7512 |
2.8832 |
2.2460 |
3.7899 |
| H7 |
4.6640 |
5.5820 |
4.7837 |
4.8852 |
1.0933 |
1.7597 |
| 1.7680 |
2.6473 |
2.3595 |
2.1585 |
2.5145 |
3.4900 |
3.7271 |
4.0369 |
4.1817 |
3.7835 |
5.0877 |
| H8 |
4.1855 |
4.8622 |
4.3891 |
4.7448 |
1.0921 |
1.7759 |
1.7680 |
| 2.7014 |
2.9442 |
2.1551 |
3.0583 |
2.7755 |
2.5439 |
3.3104 |
3.8984 |
2.8791 |
4.1830 |
| O9 |
2.8133 |
3.7851 |
2.4461 |
3.2588 |
2.4129 |
3.3682 |
2.6473 |
2.7014 |
|
0.9587 |
1.4226 |
2.0725 |
2.3611 |
2.5469 |
3.7343 |
4.0659 |
4.1047 |
4.5190 |
| H10 |
3.6811 |
4.6957 |
3.2859 |
3.9652 |
2.5440 |
3.5314 |
2.3595 |
2.9442 |
0.9587 |
| 1.9435 |
2.3243 |
3.2022 |
3.4280 |
4.4478 |
4.6538 |
4.7177 |
5.3237 |
| C11 |
2.5086 |
3.4633 |
2.7281 |
2.7948 |
1.5193 |
2.1766 |
2.1585 |
2.1551 |
1.4226 |
1.9435 |
|
1.1021 |
1.5265 |
2.1136 |
2.5270 |
2.7621 |
2.8426 |
3.4724 |
| H12 |
2.7143 |
3.7306 |
3.0245 |
2.5450 |
2.1482 |
2.4752 |
2.5145 |
3.0583 |
2.0725 |
2.3243 |
1.1021 |
| 2.1381 |
3.0201 |
2.7807 |
2.5666 |
3.2377 |
3.7435 |
| C13 |
1.5245 |
2.1675 |
2.1680 |
2.1656 |
2.5511 |
2.8744 |
3.4900 |
2.7755 |
2.3611 |
3.2022 |
1.5265 |
2.1381 |
|
1.0965 |
1.5244 |
2.1705 |
2.1876 |
2.1617 |
| H14 |
2.1411 |
2.4840 |
2.4892 |
3.0575 |
2.7664 |
3.2327 |
3.7271 |
2.5439 |
2.5469 |
3.4280 |
2.1136 |
3.0201 |
1.0965 |
| 2.1463 |
3.0626 |
2.4696 |
2.5309 |
| C15 |
2.5082 |
2.7553 |
3.4620 |
2.7584 |
3.0140 |
2.7512 |
4.0369 |
3.3104 |
3.7343 |
4.4478 |
2.5270 |
2.7807 |
1.5244 |
2.1463 |
|
1.0943 |
1.0908 |
1.0914 |
| H16 |
2.8217 |
3.1943 |
3.8079 |
2.6285 |
3.3127 |
2.8832 |
4.1817 |
3.8984 |
4.0659 |
4.6538 |
2.7621 |
2.5666 |
2.1705 |
3.0626 |
1.0943 |
| 1.7676 |
1.7615 |
| H17 |
3.4710 |
3.7281 |
4.3201 |
3.7957 |
2.7425 |
2.2460 |
3.7835 |
2.8791 |
4.1047 |
4.7177 |
2.8426 |
3.2377 |
2.1876 |
2.4696 |
1.0908 |
1.7676 |
| 1.7603 |
| H18 |
2.6916 |
2.4850 |
3.7092 |
3.0078 |
4.0386 |
3.7899 |
5.0877 |
4.1830 |
4.5190 |
5.3237 |
3.4724 |
3.7435 |
2.1617 |
2.5309 |
1.0914 |
1.7615 |
1.7603 |
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Maximum atom distance is 5.5820Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C13 |
C11 |
110.613 |
|
C1 |
C13 |
C15 |
110.700 |
|
C5 |
C11 |
O9 |
110.165 |
|
C5 |
C11 |
C13 |
113.769 |
|
O9 |
C11 |
C13 |
106.322 |
|
C11 |
C13 |
C15 |
111.844 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C13 |
H14 |
108.448 |
|
H2 |
C1 |
H3 |
108.636 |
|
H2 |
C1 |
H4 |
107.655 |
|
H2 |
C1 |
C13 |
110.787 |
|
H3 |
C1 |
H4 |
108.119 |
|
H3 |
C1 |
C13 |
111.042 |
|
H4 |
C1 |
C13 |
110.490 |
|
C5 |
C11 |
H12 |
109.033 |
|
H6 |
C5 |
H7 |
107.357 |
|
H6 |
C5 |
H8 |
108.895 |
|
H6 |
C5 |
C11 |
111.969 |
|
H7 |
C5 |
H8 |
107.992 |
|
H7 |
C5 |
C11 |
110.350 |
|
H8 |
C5 |
C11 |
110.152 |
|
O9 |
C11 |
H12 |
109.698 |
|
H10 |
O9 |
C11 |
107.808 |
|
C11 |
C13 |
H14 |
106.210 |
|
H12 |
C11 |
C13 |
107.762 |
|
C13 |
C15 |
H16 |
110.886 |
|
C13 |
C15 |
H17 |
112.482 |
|
C13 |
C15 |
H18 |
110.360 |
|
H14 |
C13 |
C15 |
108.854 |
|
H16 |
C15 |
H17 |
107.981 |
|
H16 |
C15 |
H18 |
107.388 |
|
H17 |
C15 |
H18 |
107.542 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.