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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 C3H6O (Propylene oxide)
1A C1
1910171554
InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 INChIKey=GOOHAUXETOMSMM-UHFFFAOYSA-N
mPW1PW91/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.8255 |
-0.7852 |
-0.2439 |
|
-0.7924 |
-0.7964 |
-0.3089 |
| C2 |
-1.5060 |
0.1000 |
-0.1481 |
|
1.4960 |
0.1889 |
-0.1626 |
| H3 |
-1.4120 |
0.3289 |
-1.2158 |
|
1.3679 |
0.5199 |
-1.1996 |
| H4 |
-2.0789 |
-0.8300 |
-0.0415 |
|
2.1146 |
-0.7176 |
-0.1614 |
| H5 |
-2.0725 |
0.9057 |
0.3377 |
|
2.0340 |
0.9683 |
0.3934 |
| C6 |
-0.1537 |
-0.0392 |
0.4845 |
|
0.1659 |
-0.0805 |
0.4753 |
| H7 |
-0.1523 |
-0.2632 |
1.5559 |
|
0.1987 |
-0.4116 |
1.5180 |
| C8 |
1.0408 |
0.6145 |
-0.0574 |
|
-1.0699 |
0.5648 |
0.0234 |
| H9 |
0.9534 |
1.2187 |
-0.9634 |
|
-1.0311 |
1.2613 |
-0.8174 |
| H10 |
1.8712 |
0.8709 |
0.6037 |
|
-1.8968 |
0.7115 |
0.7212 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
H3 |
H4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
| O1 |
| 2.4958 |
2.6819 |
2.9119 |
3.4053 |
1.4303 |
2.1137 |
1.4284 |
2.1330 |
2.1341 |
| C2 |
2.4958 |
|
1.0960 |
1.0975 |
1.0982 |
1.4995 |
2.2063 |
2.5999 |
2.8222 |
3.5447 |
| H3 |
2.6819 |
1.0960 |
| 1.7796 |
1.7839 |
2.1471 |
3.1015 |
2.7276 |
2.5398 |
3.7926 |
| H4 |
2.9119 |
1.0975 |
1.7796 |
| 1.7767 |
2.1468 |
2.5661 |
3.4380 |
3.7739 |
4.3489 |
| H5 |
3.4053 |
1.0982 |
1.7839 |
1.7767 |
| 2.1439 |
2.5568 |
3.1518 |
3.3086 |
3.9528 |
| C6 |
1.4303 |
1.4995 |
2.1471 |
2.1468 |
2.1439 |
|
1.0945 |
1.4655 |
2.2146 |
2.2232 |
| H7 |
2.1137 |
2.2063 |
3.1015 |
2.5661 |
2.5568 |
1.0945 |
| 2.1901 |
3.1250 |
2.5075 |
| C8 |
1.4284 |
2.5999 |
2.7276 |
3.4380 |
3.1518 |
1.4655 |
2.1901 |
|
1.0925 |
1.0919 |
| H9 |
2.1330 |
2.8222 |
2.5398 |
3.7739 |
3.3086 |
2.2146 |
3.1250 |
1.0925 |
| 1.8491 |
| H10 |
2.1341 |
3.5447 |
3.7926 |
4.3489 |
3.9528 |
2.2232 |
2.5075 |
1.0919 |
1.8491 |
|
Maximum atom distance is 4.3489Å
between atoms H4 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C6 |
C2 |
116.807 |
|
O1 |
C6 |
C8 |
59.094 |
|
O1 |
C8 |
C6 |
59.225 |
|
C2 |
C6 |
C8 |
122.525 |
|
C6 |
O1 |
C8 |
61.681 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C6 |
H7 |
113.011 |
|
O1 |
C8 |
H9 |
114.940 |
|
O1 |
C8 |
H10 |
115.072 |
|
C2 |
C6 |
H7 |
115.660 |
|
H3 |
C2 |
H4 |
108.444 |
|
H3 |
C2 |
H5 |
108.778 |
|
H3 |
C2 |
C6 |
110.674 |
|
H4 |
C2 |
H5 |
108.027 |
|
H4 |
C2 |
C6 |
110.560 |
|
H5 |
C2 |
C6 |
110.283 |
|
C6 |
C8 |
H9 |
119.217 |
|
C6 |
C8 |
H10 |
120.044 |
|
H7 |
C6 |
C8 |
116.889 |
|
H9 |
C8 |
H10 |
115.663 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.