|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B2PLYP=FULLultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0168 |
1.0364 |
-0.3570 |
|
0.0493 |
1.0292 |
-0.3744 |
| C2 |
1.2824 |
0.4675 |
0.1812 |
|
-1.2683 |
0.5090 |
0.1685 |
| C3 |
-1.2425 |
0.4143 |
0.3088 |
|
1.2534 |
0.3819 |
0.3066 |
| H4 |
-0.0687 |
0.8204 |
-1.4279 |
|
0.0982 |
0.7936 |
-1.4412 |
| H5 |
-0.0132 |
2.1268 |
-0.2359 |
|
0.0782 |
2.1211 |
-0.2717 |
| O6 |
1.2741 |
-0.9394 |
-0.0884 |
|
-1.3016 |
-0.9019 |
-0.0774 |
| O7 |
-1.4890 |
-0.9084 |
-0.1411 |
|
1.4613 |
-0.9551 |
-0.1201 |
| H8 |
2.0705 |
-1.3384 |
0.2909 |
|
-2.1110 |
-1.2703 |
0.3055 |
| H9 |
-0.6432 |
-1.3779 |
-0.0548 |
|
0.6014 |
-1.3974 |
-0.0291 |
| H10 |
2.1474 |
0.9618 |
-0.2840 |
|
-2.1164 |
1.0211 |
-0.3084 |
| H11 |
1.3373 |
0.6481 |
1.2649 |
|
-1.3213 |
0.7095 |
1.2487 |
| H12 |
-1.1083 |
0.4382 |
1.4027 |
|
1.1164 |
0.4283 |
1.3994 |
| H13 |
-2.1410 |
0.9933 |
0.0812 |
|
2.1697 |
0.9296 |
0.0726 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5170 |
1.5273 |
1.0936 |
1.0971 |
2.3754 |
2.4487 |
3.2275 |
2.5125 |
2.1667 |
2.1482 |
2.1555 |
2.1693 |
| C2 |
1.5170 |
| 2.5287 |
2.1306 |
2.1461 |
1.4325 |
3.1109 |
1.9735 |
2.6775 |
1.0995 |
1.0999 |
2.6849 |
3.4650 |
| C3 |
1.5273 |
2.5287 |
| 2.1351 |
2.1773 |
2.8850 |
1.4187 |
3.7481 |
1.9244 |
3.4846 |
2.7611 |
1.1023 |
1.0929 |
| H4 |
1.0936 |
2.1306 |
2.1351 |
| 1.7693 |
2.5873 |
2.5810 |
3.4916 |
2.6548 |
2.4979 |
3.0426 |
3.0396 |
2.5693 |
| H5 |
1.0971 |
2.1461 |
2.1773 |
1.7693 |
| 3.3287 |
3.3763 |
4.0777 |
3.5654 |
2.4551 |
2.5025 |
2.5954 |
2.4316 |
| O6 |
2.3754 |
1.4325 |
2.8850 |
2.5873 |
3.3287 |
| 2.7637 |
0.9682 |
1.9670 |
2.1013 |
2.0870 |
3.1300 |
3.9276 |
| O7 |
2.4487 |
3.1109 |
1.4187 |
2.5810 |
3.3763 |
2.7637 |
| 3.6113 |
0.9712 |
4.0916 |
3.5196 |
2.0836 |
2.0226 |
| H8 |
3.2275 |
1.9735 |
3.7481 |
3.4916 |
4.0777 |
0.9682 |
3.6113 |
| 2.7359 |
2.3722 |
2.3308 |
3.8076 |
4.8185 |
| H9 |
2.5125 |
2.6775 |
1.9244 |
2.6548 |
3.5654 |
1.9670 |
0.9712 |
2.7359 |
| 3.6488 |
3.1254 |
2.3746 |
2.8079 |
| H10 |
2.1667 |
1.0995 |
3.4846 |
2.4979 |
2.4551 |
2.1013 |
4.0916 |
2.3722 |
3.6488 |
| 1.7758 |
3.7039 |
4.3040 |
| H11 |
2.1482 |
1.0999 |
2.7611 |
3.0426 |
2.5025 |
2.0870 |
3.5196 |
2.3308 |
3.1254 |
1.7758 |
| 2.4585 |
3.6903 |
| H12 |
2.1555 |
2.6849 |
1.1023 |
3.0396 |
2.5954 |
3.1300 |
2.0836 |
3.8076 |
2.3746 |
3.7039 |
2.4585 |
| 1.7666 |
| H13 |
2.1693 |
3.4650 |
1.0929 |
2.5693 |
2.4316 |
3.9276 |
2.0226 |
4.8185 |
2.8079 |
4.3040 |
3.6903 |
1.7666 |
|
Maximum atom distance is 4.8185Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
107.250 |
|
C1 |
C3 |
O7 |
112.391 |
|
C2 |
C1 |
C3 |
112.322 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.793 |
|
C1 |
C2 |
H11 |
109.311 |
|
C1 |
C3 |
H12 |
109.037 |
|
C1 |
C3 |
H13 |
110.681 |
|
C2 |
C1 |
H4 |
108.301 |
|
C2 |
C1 |
H5 |
109.314 |
|
C2 |
O6 |
H8 |
109.042 |
|
C3 |
C1 |
H4 |
107.959 |
|
C3 |
C1 |
H5 |
111.061 |
|
C3 |
O7 |
H9 |
105.734 |
|
H4 |
C1 |
H5 |
107.732 |
|
O6 |
C2 |
H10 |
111.496 |
|
O6 |
C2 |
H11 |
110.304 |
|
O7 |
C3 |
H12 |
110.857 |
|
O7 |
C3 |
H13 |
106.561 |
|
H10 |
C2 |
H11 |
107.686 |
|
H12 |
C3 |
H13 |
107.172 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.