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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 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
B3LYP/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4554 |
0.0032 |
-0.3555 |
|
-0.4583 |
0.0147 |
-0.3515 |
| C2 |
-0.7825 |
-0.7033 |
0.2650 |
|
0.7672 |
-0.7226 |
0.2577 |
| C3 |
1.7436 |
-0.7896 |
0.0161 |
|
-1.7623 |
-0.7463 |
0.0309 |
| C4 |
0.5663 |
1.4841 |
0.1134 |
|
-0.5285 |
1.4975 |
0.1192 |
| O5 |
-2.0681 |
-0.1161 |
-0.1628 |
|
2.0632 |
-0.1669 |
-0.1810 |
| H6 |
0.3287 |
-0.0128 |
-1.4539 |
|
-0.3416 |
-0.0035 |
-1.4509 |
| H7 |
1.6861 |
-1.8379 |
-0.3288 |
|
-1.7337 |
-1.7955 |
-0.3152 |
| H8 |
2.6350 |
-0.3299 |
-0.4457 |
|
-2.6461 |
-0.2644 |
-0.4228 |
| H9 |
1.9010 |
-0.8002 |
1.1114 |
|
-1.9104 |
-0.7540 |
1.1274 |
| H10 |
-0.3093 |
2.0835 |
-0.1978 |
|
0.3588 |
2.0754 |
-0.1992 |
| H11 |
0.6551 |
1.5431 |
1.2153 |
|
-0.6062 |
1.5578 |
1.2219 |
| H12 |
1.4594 |
1.9664 |
-0.3213 |
|
-1.4132 |
2.0020 |
-0.3073 |
| H13 |
-0.8394 |
-1.7484 |
-0.0767 |
|
0.7953 |
-1.7685 |
-0.0851 |
| H14 |
-0.7097 |
-0.6989 |
1.3728 |
|
0.7042 |
-0.7173 |
1.3661 |
| H15 |
-2.1584 |
0.7970 |
0.1932 |
|
2.1790 |
0.7433 |
0.1748 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5546 |
1.5575 |
1.5573 |
2.5337 |
1.1058 |
2.2147 |
2.2067 |
2.2106 |
2.2220 |
2.2087 |
2.2053 |
2.1960 |
2.1994 |
2.7862 |
| C2 |
1.5546 |
| 2.5398 |
2.5742 |
1.4767 |
2.1601 |
2.7810 |
3.5105 |
2.8155 |
2.8643 |
2.8312 |
3.5351 |
1.1010 |
1.1102 |
2.0368 |
| C3 |
1.5575 |
2.5398 |
| 2.5622 |
3.8749 |
2.1831 |
1.1051 |
1.1042 |
1.1065 |
3.5376 |
2.8397 |
2.7910 |
2.7568 |
2.8048 |
4.2158 |
| C4 |
1.5573 |
2.5742 |
2.5622 |
| 3.0947 |
2.1802 |
3.5334 |
2.8075 |
2.8276 |
1.1058 |
1.1070 |
1.1042 |
3.5300 |
2.8248 |
2.8111 |
| O5 |
2.5337 |
1.4767 |
3.8749 |
3.0947 |
| 2.7244 |
4.1336 |
4.7165 |
4.2244 |
2.8166 |
3.4739 |
4.0994 |
2.0449 |
2.1315 |
0.9841 |
| H6 |
1.1058 |
2.1601 |
2.1831 |
2.1802 |
2.7244 |
| 2.5375 |
2.5369 |
3.1100 |
2.5258 |
3.1067 |
2.5453 |
2.5047 |
3.0885 |
3.0909 |
| H7 |
2.2147 |
2.7810 |
1.1051 |
3.5334 |
4.1336 |
2.5375 |
| 1.7856 |
1.7881 |
4.4018 |
3.8572 |
3.8110 |
2.5396 |
3.1516 |
4.6898 |
| H8 |
2.2067 |
3.5105 |
1.1042 |
2.8075 |
4.7165 |
2.5369 |
1.7856 |
| 1.7844 |
3.8150 |
3.1917 |
2.5827 |
3.7709 |
3.8249 |
4.9653 |
| H9 |
2.2106 |
2.8155 |
1.1065 |
2.8276 |
4.2244 |
3.1100 |
1.7881 |
1.7844 |
| 3.8620 |
2.6559 |
3.1466 |
3.1337 |
2.6257 |
4.4578 |
| H10 |
2.2220 |
2.8643 |
3.5376 |
1.1058 |
2.8166 |
2.5258 |
4.4018 |
3.8150 |
3.8620 |
| 1.7941 |
1.7768 |
3.8703 |
3.2201 |
2.2863 |
| H11 |
2.2087 |
2.8312 |
2.8397 |
1.1070 |
3.4739 |
3.1067 |
3.8572 |
3.1917 |
2.6559 |
1.7941 |
| 1.7853 |
3.8388 |
2.6294 |
3.0849 |
| H12 |
2.2053 |
3.5351 |
2.7910 |
1.1042 |
4.0994 |
2.5453 |
3.8110 |
2.5827 |
3.1466 |
1.7768 |
1.7853 |
| 4.3754 |
3.8312 |
3.8367 |
| H13 |
2.1960 |
1.1010 |
2.7568 |
3.5300 |
2.0449 |
2.5047 |
2.5396 |
3.7709 |
3.1337 |
3.8703 |
3.8388 |
4.3754 |
| 1.7942 |
2.8794 |
| H14 |
2.1994 |
1.1102 |
2.8048 |
2.8248 |
2.1315 |
3.0885 |
3.1516 |
3.8249 |
2.6257 |
3.2201 |
2.6294 |
3.8312 |
1.7942 |
| 2.3933 |
| H15 |
2.7862 |
2.0368 |
4.2158 |
2.8111 |
0.9841 |
3.0909 |
4.6898 |
4.9653 |
4.4578 |
2.2863 |
3.0849 |
3.8367 |
2.8794 |
2.3933 |
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Maximum atom distance is 4.9653Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
113.388 |
|
C2 |
C1 |
C3 |
109.394 |
|
C2 |
C1 |
C4 |
111.634 |
|
C3 |
C1 |
C4 |
110.691 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
110.406 |
|
C1 |
C2 |
H14 |
110.135 |
|
C1 |
C3 |
H7 |
111.430 |
|
C1 |
C3 |
H8 |
110.853 |
|
C1 |
C3 |
H9 |
111.019 |
|
C1 |
C4 |
H10 |
111.989 |
|
C1 |
C4 |
H11 |
110.859 |
|
C1 |
C4 |
H12 |
110.760 |
|
C2 |
C1 |
H6 |
107.374 |
|
C2 |
O5 |
H15 |
110.115 |
|
C3 |
C1 |
H6 |
108.929 |
|
C4 |
C1 |
H6 |
108.724 |
|
O5 |
C2 |
H13 |
104.035 |
|
O5 |
C2 |
H14 |
110.161 |
|
H7 |
C3 |
H8 |
107.843 |
|
H7 |
C3 |
H9 |
107.894 |
|
H8 |
C3 |
H9 |
107.642 |
|
H10 |
C4 |
H11 |
108.340 |
|
H10 |
C4 |
H12 |
107.030 |
|
H11 |
C4 |
H12 |
107.680 |
|
H13 |
C2 |
H14 |
108.470 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.