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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H10O2 (1,3-Butanediol)
1A C1
1910171554
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 INChIKey=PUPZLCDOIYMWBV-UHFFFAOYSA-N
B2PLYP/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.1628 |
1.3231 |
-0.2686 |
|
-1.1257 |
1.3617 |
-0.2312 |
| H2 |
2.0001 |
1.6983 |
0.0184 |
|
-1.9511 |
1.7532 |
0.0683 |
| O3 |
-2.6651 |
-0.3473 |
-0.1702 |
|
2.6537 |
-0.4181 |
-0.1891 |
| H4 |
-3.4152 |
0.2314 |
-0.0138 |
|
3.4204 |
0.1351 |
-0.0214 |
| C5 |
2.1916 |
-0.8701 |
-0.0437 |
|
-2.2155 |
-0.8065 |
-0.0567 |
| H6 |
2.2396 |
-0.9923 |
-1.1250 |
|
-2.2704 |
-0.9004 |
-1.1405 |
| H7 |
3.1359 |
-0.4410 |
0.2947 |
|
-3.1462 |
-0.3594 |
0.2959 |
| H8 |
2.0892 |
-1.8530 |
0.4158 |
|
-2.1395 |
-1.8030 |
0.3778 |
| C9 |
1.0257 |
0.0304 |
0.3308 |
|
-1.0233 |
0.0511 |
0.3354 |
| H10 |
0.9939 |
0.1374 |
1.4223 |
|
-0.9851 |
0.1300 |
1.4292 |
| C11 |
-0.3024 |
-0.5316 |
-0.1418 |
|
0.2868 |
-0.5362 |
-0.1562 |
| H12 |
-0.4421 |
-1.5255 |
0.2860 |
|
0.3996 |
-1.5440 |
0.2464 |
| H13 |
-0.2799 |
-0.6419 |
-1.2272 |
|
0.2576 |
-0.6188 |
-1.2438 |
| C14 |
-1.4843 |
0.3343 |
0.2453 |
|
1.4939 |
0.2860 |
0.2477 |
| H15 |
-1.4873 |
0.4916 |
1.3302 |
|
1.5049 |
0.4161 |
1.3362 |
| H16 |
-1.3993 |
1.3107 |
-0.2341 |
|
1.4351 |
1.2760 |
-0.2069 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
O3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
H16 |
| O1 |
|
0.9614 |
4.1777 |
4.7133 |
2.4330 |
2.6933 |
2.7060 |
3.3785 |
1.4315 |
2.0722 |
2.3670 |
3.3163 |
2.6194 |
2.8721 |
3.2048 |
2.5624 |
| H2 |
0.9614 |
| 5.0975 |
5.6106 |
2.5763 |
2.9333 |
2.4379 |
3.5746 |
1.9568 |
2.3281 |
3.2093 |
4.0532 |
3.4966 |
3.7487 |
3.9165 |
3.4307 |
| O3 |
4.1777 |
5.0975 |
|
0.9602 |
4.8864 |
5.0382 |
5.8204 |
5.0214 |
3.7437 |
4.0199 |
2.3701 |
2.5570 |
2.6256 |
1.4253 |
2.0838 |
2.0869 |
| H4 |
4.7133 |
5.6106 |
0.9602 |
| 5.7141 |
5.8914 |
6.5928 |
5.9015 |
4.4588 |
4.6381 |
3.2075 |
3.4664 |
3.4736 |
1.9510 |
2.3645 |
2.2973 |
| C5 |
2.4330 |
2.5763 |
4.8864 |
5.7141 |
|
1.0892 |
1.0911 |
1.0898 |
1.5200 |
2.1445 |
2.5188 |
2.7340 |
2.7497 |
3.8789 |
4.1565 |
4.2056 |
| H6 |
2.6933 |
2.9333 |
5.0382 |
5.8914 |
1.0892 |
| 1.7672 |
1.7712 |
2.1537 |
3.0523 |
2.7641 |
3.0767 |
2.5457 |
4.1838 |
4.7031 |
4.3976 |
| H7 |
2.7060 |
2.4379 |
5.8204 |
6.5928 |
1.0911 |
1.7672 |
| 1.7618 |
2.1626 |
2.4889 |
3.4671 |
3.7388 |
3.7449 |
4.6851 |
4.8287 |
4.8904 |
| H8 |
3.3785 |
3.5746 |
5.0214 |
5.9015 |
1.0898 |
1.7712 |
1.7618 |
| 2.1646 |
2.4849 |
2.7887 |
2.5557 |
3.1271 |
4.1932 |
4.3732 |
4.7540 |
| C9 |
1.4315 |
1.9568 |
3.7437 |
4.4588 |
1.5200 |
2.1537 |
2.1626 |
2.1646 |
|
1.0973 |
1.5175 |
2.1394 |
2.1409 |
2.5297 |
2.7435 |
2.7997 |
| H10 |
2.0722 |
2.3281 |
4.0199 |
4.6381 |
2.1445 |
3.0523 |
2.4889 |
2.4849 |
1.0973 |
| 2.1388 |
2.4735 |
3.0413 |
2.7505 |
2.5080 |
3.1381 |
| C11 |
2.3670 |
3.2093 |
2.3701 |
3.2075 |
2.5188 |
2.7641 |
3.4671 |
2.7887 |
1.5175 |
2.1388 |
|
1.0910 |
1.0912 |
1.5154 |
2.1489 |
2.1461 |
| H12 |
3.3163 |
4.0532 |
2.5570 |
3.4664 |
2.7340 |
3.0767 |
3.7388 |
2.5557 |
2.1394 |
2.4735 |
1.0910 |
| 1.7598 |
2.1322 |
2.5002 |
3.0381 |
| H13 |
2.6194 |
3.4966 |
2.6256 |
3.4736 |
2.7497 |
2.5457 |
3.7449 |
3.1271 |
2.1409 |
3.0413 |
1.0912 |
1.7598 |
| 2.1382 |
3.0468 |
2.4601 |
| C14 |
2.8721 |
3.7487 |
1.4253 |
1.9510 |
3.8789 |
4.1838 |
4.6851 |
4.1932 |
2.5297 |
2.7505 |
1.5154 |
2.1322 |
2.1382 |
|
1.0963 |
1.0910 |
| H15 |
3.2048 |
3.9165 |
2.0838 |
2.3645 |
4.1565 |
4.7031 |
4.8287 |
4.3732 |
2.7435 |
2.5080 |
2.1489 |
2.5002 |
3.0468 |
1.0963 |
| 1.7679 |
| H16 |
2.5624 |
3.4307 |
2.0869 |
2.2973 |
4.2056 |
4.3976 |
4.8904 |
4.7540 |
2.7997 |
3.1381 |
2.1461 |
3.0381 |
2.4601 |
1.0910 |
1.7679 |
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Maximum atom distance is 6.5928Å
between atoms H4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C9 |
C5 |
111.000 |
|
O1 |
C9 |
C11 |
106.730 |
|
O3 |
C14 |
C11 |
107.364 |
|
C5 |
C9 |
C11 |
112.035 |
|
C9 |
C11 |
C14 |
113.040 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C9 |
H10 |
109.344 |
|
H2 |
O1 |
C9 |
108.112 |
|
O3 |
C14 |
H15 |
110.779 |
|
O3 |
C14 |
H16 |
111.371 |
|
H4 |
O3 |
C14 |
108.153 |
|
C5 |
C9 |
H10 |
108.968 |
|
H6 |
C5 |
H7 |
108.294 |
|
H6 |
C5 |
H8 |
108.754 |
|
H6 |
C5 |
C9 |
110.168 |
|
H7 |
C5 |
H8 |
107.776 |
|
H7 |
C5 |
C9 |
110.761 |
|
H8 |
C5 |
C9 |
111.001 |
|
C9 |
C11 |
H12 |
109.102 |
|
C9 |
C11 |
H13 |
109.214 |
|
H10 |
C9 |
C11 |
108.699 |
|
C11 |
C14 |
H15 |
109.692 |
|
C11 |
C14 |
H16 |
109.779 |
|
H12 |
C11 |
H13 |
107.496 |
|
H12 |
C11 |
C14 |
108.692 |
|
H13 |
C11 |
C14 |
109.147 |
|
H15 |
C14 |
H16 |
107.856 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.