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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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Geometry for C3H8O3 (1,2,3-Propanetriol)
1A C1
1910171554
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 INChIKey=PEDCQBHIVMGVHV-UHFFFAOYSA-N
B3LYP/CEP-121G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.6232 |
-0.5229 |
1.4286 |
|
1.6834 |
-0.3965 |
1.3994 |
| H2 |
-0.2306 |
-1.5523 |
0.9414 |
|
0.3369 |
-1.5115 |
0.9751 |
| C3 |
-0.8655 |
-0.7041 |
0.6508 |
|
0.9178 |
-0.6390 |
0.6463 |
| H4 |
0.3716 |
0.8618 |
1.4592 |
|
-0.3819 |
0.8803 |
1.4455 |
| C5 |
-0.0105 |
0.5587 |
0.4755 |
|
-0.0081 |
0.5712 |
0.4604 |
| H6 |
1.7047 |
1.2980 |
-0.5976 |
|
-1.7863 |
1.1885 |
-0.5869 |
| H7 |
0.8398 |
-0.0257 |
-1.4389 |
|
-0.8721 |
-0.1097 |
-1.4156 |
| C8 |
1.1932 |
0.3332 |
-0.4596 |
|
-1.2202 |
0.2565 |
-0.4372 |
| H9 |
2.8131 |
-0.7860 |
-0.4221 |
|
-2.7761 |
-0.9459 |
-0.3288 |
| O10 |
2.0591 |
-0.6355 |
0.1679 |
|
-2.0171 |
-0.7395 |
0.2374 |
| H11 |
-2.1771 |
-1.6341 |
-0.5053 |
|
2.2491 |
-1.5290 |
-0.5188 |
| O12 |
-1.5063 |
-0.9461 |
-0.6271 |
|
1.5394 |
-0.8813 |
-0.6410 |
| H13 |
-1.3956 |
1.2495 |
-0.6898 |
|
1.3089 |
1.3027 |
-0.7578 |
| O14 |
-0.8147 |
1.6417 |
-0.0145 |
|
0.7244 |
1.6818 |
-0.0782 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
C3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
O10 |
H11 |
O12 |
H13 |
O14 |
| H1 |
| 1.7990 |
1.1009 |
2.4285 |
2.1632 |
4.3007 |
3.8127 |
3.4972 |
4.8141 |
3.8938 |
2.2982 |
2.1021 |
2.7714 |
2.7243 |
| H2 |
1.7990 |
|
1.0986 |
2.5414 |
2.1730 |
3.7733 |
3.0236 |
2.7469 |
3.4220 |
2.5848 |
2.4266 |
2.1107 |
3.4450 |
3.3848 |
| C3 |
1.1009 |
1.0986 |
| 2.1532 |
1.5351 |
3.4890 |
2.7812 |
2.5587 |
3.8327 |
2.9649 |
1.9804 |
1.4499 |
2.4279 |
2.4389 |
| H4 |
2.4285 |
2.5414 |
2.1532 |
|
1.0980 |
2.4896 |
3.0669 |
2.1532 |
3.4951 |
2.5994 |
4.0725 |
3.3388 |
2.8092 |
2.0464 |
| C5 |
2.1632 |
2.1730 |
1.5351 |
1.0980 |
| 2.1541 |
2.1747 |
1.5408 |
3.2537 |
2.4091 |
3.2349 |
2.3911 |
1.9374 |
1.4352 |
| H6 |
4.3007 |
3.7733 |
3.4890 |
2.4896 |
2.1541 |
| 1.7910 |
1.1007 |
2.3669 |
2.1095 |
4.8656 |
3.9176 |
3.1020 |
2.6088 |
| H7 |
3.8127 |
3.0236 |
2.7812 |
3.0669 |
2.1747 |
1.7910 |
|
1.1012 |
2.3464 |
2.1071 |
3.5441 |
2.6478 |
2.6804 |
2.7472 |
| C8 |
3.4972 |
2.7469 |
2.5587 |
2.1532 |
1.5408 |
1.1007 |
1.1012 |
| 1.9693 |
1.4429 |
3.9027 |
2.9920 |
2.7557 |
2.4376 |
| H9 |
4.8141 |
3.4220 |
3.8327 |
3.4951 |
3.2537 |
2.3669 |
2.3464 |
1.9693 |
|
0.9692 |
5.0624 |
4.3272 |
4.6827 |
4.3842 |
| O10 |
3.8938 |
2.5848 |
2.9649 |
2.5994 |
2.4091 |
2.1095 |
2.1071 |
1.4429 |
0.9692 |
| 4.4040 |
3.6661 |
4.0278 |
3.6712 |
| H11 |
2.2982 |
2.4266 |
1.9804 |
4.0725 |
3.2349 |
4.8656 |
3.5441 |
3.9027 |
5.0624 |
4.4040 |
|
0.9685 |
2.9933 |
3.5817 |
| O12 |
2.1021 |
2.1107 |
1.4499 |
3.3388 |
2.3911 |
3.9176 |
2.6478 |
2.9920 |
4.3272 |
3.6661 |
0.9685 |
| 2.1993 |
2.7478 |
| H13 |
2.7714 |
3.4450 |
2.4279 |
2.8092 |
1.9374 |
3.1020 |
2.6804 |
2.7557 |
4.6827 |
4.0278 |
2.9933 |
2.1993 |
|
0.9733 |
| O14 |
2.7243 |
3.3848 |
2.4389 |
2.0464 |
1.4352 |
2.6088 |
2.7472 |
2.4376 |
4.3842 |
3.6712 |
3.5817 |
2.7478 |
0.9733 |
|
Maximum atom distance is 5.0624Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
C8 |
112.584 |
|
C3 |
C5 |
O14 |
110.347 |
|
C5 |
C3 |
O12 |
106.428 |
|
C5 |
C8 |
O10 |
107.643 |
|
C8 |
C5 |
O14 |
109.936 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C3 |
H2 |
109.753 |
|
H1 |
C3 |
C5 |
109.185 |
|
H1 |
C3 |
O12 |
110.241 |
|
H2 |
C3 |
C5 |
110.089 |
|
H2 |
C3 |
O12 |
111.080 |
|
C3 |
C5 |
H4 |
108.576 |
|
C3 |
O12 |
H11 |
108.295 |
|
H4 |
C5 |
C8 |
108.197 |
|
H4 |
C5 |
O14 |
107.010 |
|
C5 |
C8 |
H6 |
108.114 |
|
C5 |
C8 |
H7 |
109.679 |
|
C5 |
O14 |
H13 |
105.493 |
|
H6 |
C8 |
H7 |
108.866 |
|
H6 |
C8 |
O10 |
111.351 |
|
H7 |
C8 |
O10 |
111.127 |
|
C8 |
O10 |
H9 |
107.839 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.