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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-Butanol)
1A' CS
1910171554
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N
B3LYPultrafine/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3510 |
-0.3507 |
0.0000 |
|
1.3038 |
-0.4983 |
0.0000 |
| C2 |
0.0000 |
0.3407 |
0.0000 |
|
0.0378 |
0.3386 |
0.0000 |
| C3 |
-1.1726 |
-0.6403 |
0.0000 |
|
-1.2364 |
-0.5063 |
0.0000 |
| C4 |
-2.5324 |
0.0567 |
0.0000 |
|
-2.5105 |
0.3371 |
0.0000 |
| O5 |
2.3710 |
0.6508 |
0.0000 |
|
2.4286 |
0.3839 |
0.0000 |
| H6 |
1.4448 |
-0.9906 |
0.8855 |
|
1.3261 |
-1.1446 |
0.8855 |
| H7 |
1.4448 |
-0.9906 |
-0.8855 |
|
1.3261 |
-1.1446 |
-0.8855 |
| H8 |
-0.0577 |
0.9917 |
0.8764 |
|
0.0526 |
0.9920 |
0.8764 |
| H9 |
-0.0577 |
0.9917 |
-0.8764 |
|
0.0526 |
0.9920 |
-0.8764 |
| H10 |
-1.1007 |
-1.2939 |
0.8745 |
|
-1.2374 |
-1.1639 |
0.8745 |
| H11 |
-1.1007 |
-1.2939 |
-0.8745 |
|
-1.2374 |
-1.1639 |
-0.8745 |
| H12 |
-3.3498 |
-0.6654 |
0.0000 |
|
-3.4029 |
-0.2900 |
0.0000 |
| H13 |
-2.6494 |
0.6912 |
0.8806 |
|
-2.5564 |
0.9806 |
0.8806 |
| H14 |
-2.6494 |
0.6912 |
-0.8806 |
|
-2.5564 |
0.9806 |
-0.8806 |
| H15 |
3.2319 |
0.2236 |
0.0000 |
|
3.2367 |
-0.1360 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5176 |
2.5402 |
3.9047 |
1.4295 |
1.0965 |
1.0965 |
2.1342 |
2.1342 |
2.7686 |
2.7686 |
4.7113 |
4.2266 |
4.2266 |
1.9666 |
| C2 |
1.5176 |
|
1.5288 |
2.5482 |
2.3912 |
2.1550 |
2.1550 |
1.0933 |
1.0933 |
2.1560 |
2.1560 |
3.4976 |
2.8138 |
2.8138 |
3.2340 |
| C3 |
2.5402 |
1.5288 |
|
1.5280 |
3.7715 |
2.7853 |
2.7853 |
2.1621 |
2.1621 |
1.0941 |
1.0941 |
2.1773 |
2.1746 |
2.1746 |
4.4884 |
| C4 |
3.9047 |
2.5482 |
1.5280 |
| 4.9392 |
4.2070 |
4.2070 |
2.7868 |
2.7868 |
2.1537 |
2.1537 |
1.0907 |
1.0917 |
1.0917 |
5.7666 |
| O5 |
1.4295 |
2.3912 |
3.7715 |
4.9392 |
| 2.0823 |
2.0823 |
2.6044 |
2.6044 |
4.0742 |
4.0742 |
5.8703 |
5.0972 |
5.0972 |
0.9610 |
| H6 |
1.0965 |
2.1550 |
2.7853 |
4.2070 |
2.0823 |
| 1.7711 |
2.4874 |
3.0482 |
2.5635 |
3.1096 |
4.8865 |
4.4261 |
4.7655 |
2.3350 |
| H7 |
1.0965 |
2.1550 |
2.7853 |
4.2070 |
2.0823 |
1.7711 |
| 3.0482 |
2.4874 |
3.1096 |
2.5635 |
4.8865 |
4.7655 |
4.4261 |
2.3350 |
| H8 |
2.1342 |
1.0933 |
2.1621 |
2.7868 |
2.6044 |
2.4874 |
3.0482 |
| 1.7527 |
2.5123 |
3.0622 |
3.7884 |
2.6090 |
3.1455 |
3.4899 |
| H9 |
2.1342 |
1.0933 |
2.1621 |
2.7868 |
2.6044 |
3.0482 |
2.4874 |
1.7527 |
| 3.0622 |
2.5123 |
3.7884 |
3.1455 |
2.6090 |
3.4899 |
| H10 |
2.7686 |
2.1560 |
1.0941 |
2.1537 |
4.0742 |
2.5635 |
3.1096 |
2.5123 |
3.0622 |
| 1.7490 |
2.4936 |
2.5177 |
3.0691 |
4.6732 |
| H11 |
2.7686 |
2.1560 |
1.0941 |
2.1537 |
4.0742 |
3.1096 |
2.5635 |
3.0622 |
2.5123 |
1.7490 |
| 2.4936 |
3.0691 |
2.5177 |
4.6732 |
| H12 |
4.7113 |
3.4976 |
2.1773 |
1.0907 |
5.8703 |
4.8865 |
4.8865 |
3.7884 |
3.7884 |
2.4936 |
2.4936 |
| 1.7625 |
1.7625 |
6.6414 |
| H13 |
4.2266 |
2.8138 |
2.1746 |
1.0917 |
5.0972 |
4.4261 |
4.7655 |
2.6090 |
3.1455 |
2.5177 |
3.0691 |
1.7625 |
| 1.7613 |
5.9651 |
| H14 |
4.2266 |
2.8138 |
2.1746 |
1.0917 |
5.0972 |
4.7655 |
4.4261 |
3.1455 |
2.6090 |
3.0691 |
2.5177 |
1.7625 |
1.7613 |
| 5.9651 |
| H15 |
1.9666 |
3.2340 |
4.4884 |
5.7666 |
0.9610 |
2.3350 |
2.3350 |
3.4899 |
3.4899 |
4.6732 |
4.6732 |
6.6414 |
5.9651 |
5.9651 |
|
Maximum atom distance is 6.6414Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.983 |
|
C2 |
C1 |
O5 |
108.423 |
|
C2 |
C3 |
C4 |
112.946 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
108.560 |
|
C1 |
C2 |
H9 |
108.560 |
|
C1 |
O5 |
H15 |
109.136 |
|
C2 |
C1 |
H6 |
109.998 |
|
C2 |
C1 |
H7 |
109.998 |
|
C2 |
C3 |
H10 |
109.444 |
|
C2 |
C3 |
H11 |
109.444 |
|
C3 |
C2 |
H8 |
109.975 |
|
C3 |
C2 |
H9 |
109.975 |
|
C3 |
C4 |
H12 |
111.402 |
|
C3 |
C4 |
H13 |
111.130 |
|
C3 |
C4 |
H14 |
111.130 |
|
C4 |
C3 |
H10 |
109.328 |
|
C4 |
C3 |
H11 |
109.328 |
|
O5 |
C1 |
H6 |
110.351 |
|
O5 |
C1 |
H7 |
110.351 |
|
H6 |
C1 |
H7 |
107.720 |
|
H8 |
C2 |
H9 |
106.569 |
|
H10 |
C3 |
H11 |
106.123 |
|
H12 |
C4 |
H13 |
107.727 |
|
H12 |
C4 |
H14 |
107.727 |
|
H13 |
C4 |
H14 |
107.545 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.