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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
CCD/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0152 |
1.0346 |
-0.3486 |
|
0.0416 |
1.0285 |
-0.3642 |
| C2 |
1.2994 |
0.4673 |
0.1617 |
|
-1.2872 |
0.5024 |
0.1535 |
| C3 |
-1.2433 |
0.4147 |
0.3173 |
|
1.2532 |
0.3878 |
0.3120 |
| H4 |
-0.0841 |
0.8883 |
-1.4290 |
|
0.1073 |
0.8642 |
-1.4422 |
| H5 |
-0.0092 |
2.1125 |
-0.1594 |
|
0.0628 |
2.1090 |
-0.1913 |
| O6 |
1.2964 |
-0.9495 |
-0.0730 |
|
-1.3201 |
-0.9173 |
-0.0598 |
| O7 |
-1.5269 |
-0.8992 |
-0.1475 |
|
1.5037 |
-0.9398 |
-0.1325 |
| H8 |
2.0942 |
-1.3368 |
0.3000 |
|
-2.1275 |
-1.2785 |
0.3183 |
| H9 |
-0.7035 |
-1.3998 |
-0.1019 |
|
0.6678 |
-1.4186 |
-0.0801 |
| H10 |
2.1428 |
0.9319 |
-0.3571 |
|
-2.1183 |
0.9804 |
-0.3730 |
| H11 |
1.4000 |
0.6663 |
1.2341 |
|
-1.3833 |
0.7202 |
1.2226 |
| H12 |
-1.1131 |
0.4204 |
1.4075 |
|
1.1227 |
0.4133 |
1.4020 |
| H13 |
-2.1291 |
1.0070 |
0.0880 |
|
2.1539 |
0.9539 |
0.0747 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5201 |
1.5283 |
1.0924 |
1.0944 |
2.3944 |
2.4628 |
3.2394 |
2.5419 |
2.1605 |
2.1549 |
2.1602 |
2.1587 |
| C2 |
1.5201 |
| 2.5480 |
2.1498 |
2.1266 |
1.4361 |
3.1545 |
1.9762 |
2.7508 |
1.0937 |
1.0953 |
2.7156 |
3.4715 |
| C3 |
1.5283 |
2.5480 |
| 2.1488 |
2.1524 |
2.9092 |
1.4223 |
3.7692 |
1.9390 |
3.4911 |
2.8090 |
1.0980 |
1.0900 |
| H4 |
1.0924 |
2.1498 |
2.1488 |
| 1.7653 |
2.6687 |
2.6304 |
3.5616 |
2.7167 |
2.4718 |
3.0567 |
3.0534 |
2.5490 |
| H5 |
1.0944 |
2.1266 |
2.1524 |
1.7653 |
| 3.3299 |
3.3726 |
4.0660 |
3.5808 |
2.4625 |
2.4533 |
2.5568 |
2.4037 |
| O6 |
2.3944 |
1.4361 |
2.9092 |
2.6687 |
3.3299 |
| 2.8248 |
0.9620 |
2.0502 |
2.0824 |
2.0809 |
3.1424 |
3.9482 |
| O7 |
2.4628 |
3.1545 |
1.4223 |
2.6304 |
3.3726 |
2.8248 |
| 3.6747 |
0.9647 |
4.1065 |
3.5953 |
2.0811 |
2.0129 |
| H8 |
3.2394 |
1.9762 |
3.7692 |
3.5616 |
4.0660 |
0.9620 |
3.6747 |
| 2.8270 |
2.3623 |
2.3166 |
3.8211 |
4.8347 |
| H9 |
2.5419 |
2.7508 |
1.9390 |
2.7167 |
3.5808 |
2.0502 |
0.9647 |
2.8270 |
| 3.6882 |
3.2370 |
2.3999 |
2.8038 |
| H10 |
2.1605 |
1.0937 |
3.4911 |
2.4718 |
2.4625 |
2.0824 |
4.1065 |
2.3623 |
3.6882 |
| 1.7759 |
3.7384 |
4.2957 |
| H11 |
2.1549 |
1.0953 |
2.8090 |
3.0567 |
2.4533 |
2.0809 |
3.5953 |
2.3166 |
3.2370 |
1.7759 |
| 2.5310 |
3.7261 |
| H12 |
2.1602 |
2.7156 |
1.0980 |
3.0534 |
2.5568 |
3.1424 |
2.0811 |
3.8211 |
2.3999 |
3.7384 |
2.5310 |
| 1.7656 |
| H13 |
2.1587 |
3.4715 |
1.0900 |
2.5490 |
2.4037 |
3.9482 |
2.0129 |
4.8347 |
2.8038 |
4.2957 |
3.7261 |
1.7656 |
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Maximum atom distance is 4.8347Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
108.154 |
|
C1 |
C3 |
O7 |
113.114 |
|
C2 |
C1 |
C3 |
113.408 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.433 |
|
C1 |
C2 |
H11 |
109.892 |
|
C1 |
C3 |
H12 |
109.587 |
|
C1 |
C3 |
H13 |
109.940 |
|
C2 |
C1 |
H4 |
109.668 |
|
C2 |
C1 |
H5 |
107.745 |
|
C2 |
O6 |
H8 |
109.394 |
|
C3 |
C1 |
H4 |
109.019 |
|
C3 |
C1 |
H5 |
109.184 |
|
C3 |
O7 |
H9 |
107.083 |
|
H4 |
C1 |
H5 |
107.656 |
|
O6 |
C2 |
H10 |
110.069 |
|
O6 |
C2 |
H11 |
109.847 |
|
O7 |
C3 |
H12 |
110.662 |
|
O7 |
C3 |
H13 |
105.736 |
|
H10 |
C2 |
H11 |
108.442 |
|
H12 |
C3 |
H13 |
107.601 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.