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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
HF/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0188 |
1.0299 |
-0.3379 |
|
1.0299 |
-0.3379 |
-0.0188 |
| C2 |
1.2997 |
0.4573 |
0.1512 |
|
0.4573 |
0.1512 |
1.2997 |
| C3 |
-1.2453 |
0.3995 |
0.3180 |
|
0.3995 |
0.3180 |
-1.2453 |
| H4 |
-0.0946 |
0.9009 |
-1.4132 |
|
0.9009 |
-1.4132 |
-0.0946 |
| H5 |
-0.0121 |
2.0993 |
-0.1387 |
|
2.0993 |
-0.1387 |
-0.0121 |
| O6 |
1.2976 |
-0.9372 |
-0.0574 |
|
-0.9372 |
-0.0574 |
1.2976 |
| O7 |
-1.5207 |
-0.8851 |
-0.1546 |
|
-0.8851 |
-0.1546 |
-1.5207 |
| H8 |
2.0977 |
-1.3208 |
0.2501 |
|
-1.3208 |
0.2501 |
2.0977 |
| H9 |
-0.7338 |
-1.3997 |
-0.1184 |
|
-1.3997 |
-0.1184 |
-0.7338 |
| H10 |
2.1279 |
0.9147 |
-0.3840 |
|
0.9147 |
-0.3840 |
2.1279 |
| H11 |
1.4280 |
0.6724 |
1.2106 |
|
0.6724 |
1.2106 |
1.4280 |
| H12 |
-1.1211 |
0.3943 |
1.4019 |
|
0.3943 |
1.4019 |
-1.1211 |
| H13 |
-2.1214 |
0.9967 |
0.0999 |
|
0.9967 |
0.0999 |
-2.1214 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5184 |
1.5271 |
1.0856 |
1.0878 |
2.3835 |
2.4406 |
3.2173 |
2.5421 |
2.1503 |
2.1492 |
2.1555 |
2.1480 |
| C2 |
1.5184 |
| 2.5511 |
2.1420 |
2.1215 |
1.4101 |
3.1386 |
1.9515 |
2.7670 |
1.0870 |
1.0886 |
2.7256 |
3.4638 |
| C3 |
1.5271 |
2.5511 |
| 2.1384 |
2.1491 |
2.8973 |
1.3963 |
3.7603 |
1.9207 |
3.4838 |
2.8315 |
1.0910 |
1.0825 |
| H4 |
1.0856 |
2.1420 |
2.1384 |
| 1.7513 |
2.6749 |
2.6092 |
3.5368 |
2.7162 |
2.4493 |
3.0422 |
3.0390 |
2.5311 |
| H5 |
1.0878 |
2.1215 |
2.1491 |
1.7513 |
| 3.3079 |
3.3441 |
4.0372 |
3.5726 |
2.4582 |
2.4353 |
2.5516 |
2.3921 |
| O6 |
2.3835 |
1.4101 |
2.8973 |
2.6749 |
3.3079 |
| 2.8205 |
0.9391 |
2.0842 |
2.0557 |
2.0532 |
3.1230 |
3.9312 |
| O7 |
2.4406 |
3.1386 |
1.3963 |
2.6092 |
3.3441 |
2.8205 |
| 3.6670 |
0.9409 |
4.0749 |
3.6034 |
2.0541 |
1.9917 |
| H8 |
3.2173 |
1.9515 |
3.7603 |
3.5368 |
4.0372 |
0.9391 |
3.6670 |
| 2.8565 |
2.3239 |
2.3116 |
3.8249 |
4.8160 |
| H9 |
2.5421 |
2.7670 |
1.9207 |
2.7162 |
3.5726 |
2.0842 |
0.9409 |
2.8565 |
| 3.6900 |
3.2761 |
2.3833 |
2.7777 |
| H10 |
2.1503 |
1.0870 |
3.4838 |
2.4493 |
2.4582 |
2.0557 |
4.0749 |
2.3239 |
3.6900 |
| 1.7582 |
3.7439 |
4.2776 |
| H11 |
2.1492 |
1.0886 |
2.8315 |
3.0422 |
2.4353 |
2.0532 |
3.6034 |
2.3116 |
3.2761 |
1.7582 |
| 2.5714 |
3.7333 |
| H12 |
2.1555 |
2.7256 |
1.0910 |
3.0390 |
2.5516 |
3.1230 |
2.0541 |
3.8249 |
2.3833 |
3.7439 |
2.5714 |
| 1.7489 |
| H13 |
2.1480 |
3.4638 |
1.0825 |
2.5311 |
2.3921 |
3.9312 |
1.9917 |
4.8160 |
2.7777 |
4.2776 |
3.7333 |
1.7489 |
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Maximum atom distance is 4.8160Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
108.903 |
|
C1 |
C3 |
O7 |
113.131 |
|
C2 |
C1 |
C3 |
113.791 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.142 |
|
C1 |
C2 |
H11 |
109.958 |
|
C1 |
C3 |
H12 |
109.716 |
|
C1 |
C3 |
H13 |
109.619 |
|
C2 |
C1 |
H4 |
109.567 |
|
C2 |
C1 |
H5 |
107.839 |
|
C2 |
O6 |
H8 |
110.745 |
|
C3 |
C1 |
H4 |
108.683 |
|
C3 |
C1 |
H5 |
109.397 |
|
C3 |
O7 |
H9 |
108.973 |
|
H4 |
C1 |
H5 |
107.373 |
|
O6 |
C2 |
H10 |
110.150 |
|
O6 |
C2 |
H11 |
109.846 |
|
O7 |
C3 |
H12 |
110.754 |
|
O7 |
C3 |
H13 |
106.239 |
|
H10 |
C2 |
H11 |
107.834 |
|
H12 |
C3 |
H13 |
107.153 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.