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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 C3H8O2 (1,3-Propanediol)
1A C1
1910171554
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 INChIKey=YPFDHNVEDLHUCE-UHFFFAOYSA-N
wB97X-D/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0255 |
1.0193 |
-0.3534 |
|
0.0004 |
1.0146 |
-0.3675 |
| C2 |
1.2954 |
0.4735 |
0.1742 |
|
1.3066 |
0.4435 |
0.1699 |
| C3 |
-1.2650 |
0.4055 |
0.3062 |
|
-1.2549 |
0.4410 |
0.2984 |
| H4 |
-0.0831 |
0.8689 |
-1.4374 |
|
-0.0594 |
0.8507 |
-1.4493 |
| H5 |
-0.0282 |
2.1011 |
-0.1721 |
|
0.0243 |
2.0985 |
-0.2011 |
| O6 |
1.3628 |
-0.9319 |
-0.0895 |
|
1.3393 |
-0.9666 |
-0.0743 |
| O7 |
-1.5556 |
-0.9068 |
-0.1339 |
|
-1.5775 |
-0.8696 |
-0.1241 |
| H8 |
2.1393 |
-1.3064 |
0.3345 |
|
2.1056 |
-1.3544 |
0.3561 |
| H9 |
-0.7284 |
-1.4065 |
-0.1077 |
|
-0.7631 |
-1.3893 |
-0.0895 |
| H10 |
2.1405 |
0.9767 |
-0.3131 |
|
2.1646 |
0.9187 |
-0.3228 |
| H11 |
1.3677 |
0.6509 |
1.2568 |
|
1.3817 |
0.6339 |
1.2501 |
| H12 |
-1.1481 |
0.4312 |
1.4027 |
|
-1.1389 |
0.4790 |
1.3946 |
| H13 |
-2.1471 |
1.0044 |
0.0613 |
|
-2.1215 |
1.0583 |
0.0438 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5235 |
1.5324 |
1.0959 |
1.0969 |
2.4091 |
2.4697 |
3.2509 |
2.5375 |
2.1668 |
2.1609 |
2.1656 |
2.1618 |
| C2 |
1.5235 |
| 2.5647 |
2.1573 |
2.1263 |
1.4315 |
3.1825 |
1.9763 |
2.7767 |
1.0976 |
1.0994 |
2.7353 |
3.4850 |
| C3 |
1.5324 |
2.5647 |
| 2.1568 |
2.1525 |
2.9749 |
1.4143 |
3.8106 |
1.9346 |
3.5082 |
2.8098 |
1.1030 |
1.0940 |
| H4 |
1.0959 |
2.1573 |
2.1568 |
| 1.7670 |
2.6739 |
2.6496 |
3.5791 |
2.7133 |
2.4940 |
3.0677 |
3.0646 |
2.5543 |
| H5 |
1.0969 |
2.1263 |
2.1525 |
1.7670 |
| 3.3377 |
3.3737 |
4.0701 |
3.5774 |
2.4470 |
2.4685 |
2.5540 |
2.3972 |
| O6 |
2.4091 |
1.4315 |
2.9749 |
2.6739 |
3.3377 |
| 2.9188 |
0.9607 |
2.1445 |
2.0730 |
2.0779 |
3.2232 |
4.0114 |
| O7 |
2.4697 |
3.1825 |
1.4143 |
2.6496 |
3.3737 |
2.9188 |
| 3.7458 |
0.9667 |
4.1522 |
3.5925 |
2.0779 |
2.0102 |
| H8 |
3.2509 |
1.9763 |
3.8106 |
3.5791 |
4.0701 |
0.9607 |
3.7458 |
| 2.9033 |
2.3731 |
2.2971 |
3.8687 |
4.8772 |
| H9 |
2.5375 |
2.7767 |
1.9346 |
2.7133 |
3.5774 |
2.1445 |
0.9667 |
2.9033 |
| 3.7353 |
3.2386 |
2.4155 |
2.8024 |
| H10 |
2.1668 |
1.0976 |
3.5082 |
2.4940 |
2.4470 |
2.0730 |
4.1522 |
2.3731 |
3.7353 |
| 1.7799 |
3.7492 |
4.3040 |
| H11 |
2.1609 |
1.0994 |
2.8098 |
3.0677 |
2.4685 |
2.0779 |
3.5925 |
2.2971 |
3.2386 |
1.7799 |
| 2.5296 |
3.7293 |
| H12 |
2.1656 |
2.7353 |
1.1030 |
3.0646 |
2.5540 |
3.2232 |
2.0779 |
3.8687 |
2.4155 |
3.7492 |
2.5296 |
| 1.7680 |
| H13 |
2.1618 |
3.4850 |
1.0940 |
2.5543 |
2.3972 |
4.0114 |
2.0102 |
4.8772 |
2.8024 |
4.3040 |
3.7293 |
1.7680 |
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Maximum atom distance is 4.8772Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
109.189 |
|
C1 |
C3 |
O7 |
113.821 |
|
C2 |
C1 |
C3 |
114.126 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.462 |
|
C1 |
C2 |
H11 |
109.889 |
|
C1 |
C3 |
H12 |
109.442 |
|
C1 |
C3 |
H13 |
109.666 |
|
C2 |
C1 |
H4 |
109.812 |
|
C2 |
C1 |
H5 |
107.351 |
|
C2 |
O6 |
H8 |
109.841 |
|
C3 |
C1 |
H4 |
109.167 |
|
C3 |
C1 |
H5 |
108.778 |
|
C3 |
O7 |
H9 |
107.180 |
|
H4 |
C1 |
H5 |
107.379 |
|
O6 |
C2 |
H10 |
109.393 |
|
O6 |
C2 |
H11 |
109.677 |
|
O7 |
C3 |
H12 |
110.655 |
|
O7 |
C3 |
H13 |
105.824 |
|
H10 |
C2 |
H11 |
108.215 |
|
H12 |
C3 |
H13 |
107.173 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.