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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 C1
1910171554
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N
B97D3/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4433 |
0.5253 |
0.2340 |
|
1.4328 |
0.5551 |
0.2297 |
| C2 |
-0.0004 |
0.6940 |
-0.2305 |
|
-0.0081 |
0.6851 |
-0.2555 |
| C3 |
-0.9700 |
-0.3442 |
0.3547 |
|
-0.9686 |
-0.3457 |
0.3570 |
| C4 |
-2.4121 |
-0.1468 |
-0.1326 |
|
-2.4081 |
-0.1878 |
-0.1521 |
| O5 |
1.9388 |
-0.7330 |
-0.2603 |
|
1.9520 |
-0.7126 |
-0.2136 |
| H6 |
2.0600 |
1.3584 |
-0.1489 |
|
2.0413 |
1.3831 |
-0.1769 |
| H7 |
1.4860 |
0.5484 |
1.3393 |
|
1.4632 |
0.6188 |
1.3338 |
| H8 |
-0.3296 |
1.7088 |
0.0492 |
|
-0.3552 |
1.7043 |
-0.0162 |
| H9 |
-0.0224 |
0.6462 |
-1.3311 |
|
-0.0175 |
0.5972 |
-1.3539 |
| H10 |
-0.9395 |
-0.2837 |
1.4557 |
|
-0.9509 |
-0.2450 |
1.4552 |
| H11 |
-0.6185 |
-1.3508 |
0.0884 |
|
-0.5995 |
-1.3559 |
0.1310 |
| H12 |
-3.0888 |
-0.8964 |
0.3010 |
|
-3.0784 |
-0.9314 |
0.3015 |
| H13 |
-2.7933 |
0.8485 |
0.1423 |
|
-2.8068 |
0.8109 |
0.0826 |
| H14 |
-2.4735 |
-0.2344 |
-1.2276 |
|
-2.4563 |
-0.3159 |
-1.2438 |
| H15 |
2.8447 |
-0.8513 |
0.0604 |
|
2.8561 |
-0.8056 |
0.1206 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5259 |
2.5680 |
3.9307 |
1.4399 |
1.1050 |
1.1064 |
2.1397 |
2.1477 |
2.7972 |
2.7914 |
4.7504 |
4.2499 |
4.2491 |
1.9721 |
| C2 |
1.5259 |
|
1.5364 |
2.5559 |
2.4078 |
2.1664 |
2.1668 |
1.1030 |
1.1019 |
2.1635 |
2.1599 |
3.5143 |
2.8219 |
2.8236 |
3.2507 |
| C3 |
2.5680 |
1.5364 |
|
1.5349 |
2.9984 |
3.5119 |
2.7925 |
2.1722 |
2.1727 |
1.1030 |
1.0990 |
2.1903 |
2.1890 |
2.1855 |
3.8595 |
| C4 |
3.9307 |
2.5559 |
1.5349 |
| 4.3920 |
4.7187 |
4.2243 |
2.7952 |
2.7885 |
2.1702 |
2.1715 |
1.0991 |
1.1007 |
1.1002 |
5.3073 |
| O5 |
1.4399 |
2.4078 |
2.9984 |
4.3920 |
| 2.0979 |
2.0991 |
3.3472 |
2.6258 |
3.3810 |
2.6539 |
5.0615 |
5.0055 |
4.5445 |
0.9683 |
| H6 |
1.1050 |
2.1664 |
3.5119 |
4.7187 |
2.0979 |
| 1.7890 |
2.4233 |
2.4983 |
3.7773 |
3.8172 |
5.6389 |
4.8887 |
4.9248 |
2.3542 |
| H7 |
1.1064 |
2.1668 |
2.7925 |
4.2243 |
2.0991 |
1.7890 |
| 2.5115 |
3.0686 |
2.5669 |
3.0986 |
4.9086 |
4.4536 |
4.7833 |
2.3326 |
| H8 |
2.1397 |
1.1030 |
2.1722 |
2.7952 |
3.3472 |
2.4233 |
2.5115 |
| 1.7689 |
2.5140 |
3.0735 |
3.8032 |
2.6112 |
3.1627 |
4.0781 |
| H9 |
2.1477 |
1.1019 |
2.1727 |
2.7885 |
2.6258 |
2.4983 |
3.0686 |
1.7689 |
| 3.0776 |
2.5216 |
3.8008 |
3.1447 |
2.6065 |
3.5212 |
| H10 |
2.7972 |
2.1635 |
1.1030 |
2.1702 |
3.3810 |
3.7773 |
2.5669 |
2.5140 |
3.0776 |
| 1.7639 |
2.5156 |
2.5384 |
3.0913 |
4.0729 |
| H11 |
2.7914 |
2.1599 |
1.0990 |
2.1715 |
2.6539 |
3.8172 |
3.0986 |
3.0735 |
2.5216 |
1.7639 |
| 2.5208 |
3.0935 |
2.5337 |
3.4991 |
| H12 |
4.7504 |
3.5143 |
2.1903 |
1.0991 |
5.0615 |
5.6389 |
4.9086 |
3.8032 |
3.8008 |
2.5156 |
2.5208 |
| 1.7769 |
1.7759 |
5.9386 |
| H13 |
4.2499 |
2.8219 |
2.1890 |
1.1007 |
5.0055 |
4.8887 |
4.4536 |
2.6112 |
3.1447 |
2.5384 |
3.0935 |
1.7769 |
| 1.7753 |
5.8892 |
| H14 |
4.2491 |
2.8236 |
2.1855 |
1.1002 |
4.5445 |
4.9248 |
4.7833 |
3.1627 |
2.6065 |
3.0913 |
2.5337 |
1.7759 |
1.7753 |
| 5.5066 |
| H15 |
1.9721 |
3.2507 |
3.8595 |
5.3073 |
0.9683 |
2.3542 |
2.3326 |
4.0781 |
3.5212 |
4.0729 |
3.4991 |
5.9386 |
5.8892 |
5.5066 |
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Maximum atom distance is 5.9386Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.928 |
|
C2 |
C1 |
O5 |
108.910 |
|
C2 |
C3 |
C4 |
112.708 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
108.041 |
|
C1 |
C2 |
H9 |
108.480 |
|
C1 |
O5 |
H15 |
109.612 |
|
C2 |
C1 |
H6 |
109.291 |
|
C2 |
C1 |
H7 |
109.294 |
|
C2 |
C3 |
H10 |
109.015 |
|
C2 |
C3 |
H11 |
108.980 |
|
C3 |
C2 |
H8 |
109.603 |
|
C3 |
C2 |
H9 |
109.733 |
|
C3 |
C4 |
H12 |
111.392 |
|
C3 |
C4 |
H13 |
111.263 |
|
C3 |
C4 |
H14 |
111.010 |
|
C4 |
C3 |
H10 |
109.549 |
|
C4 |
C3 |
H11 |
109.872 |
|
O5 |
C1 |
H6 |
110.890 |
|
O5 |
C1 |
H7 |
110.917 |
|
H6 |
C1 |
H7 |
107.507 |
|
H8 |
C2 |
H9 |
106.799 |
|
H10 |
C3 |
H11 |
106.522 |
|
H12 |
C4 |
H13 |
107.736 |
|
H12 |
C4 |
H14 |
107.683 |
|
H13 |
C4 |
H14 |
107.576 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.