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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 C5H6O (Pentadienal)
1A' CS
1910171554
InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2/b4-3+ INChIKey=PPXGQLMPUIVFRE-ONEGZZNKSA-N
M06-2X/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1103 |
-1.5815 |
0.0000 |
|
-1.0033 |
-1.6515 |
0.0000 |
| O2 |
-1.0965 |
-2.7929 |
0.0000 |
|
-2.1184 |
-2.1249 |
0.0000 |
| C3 |
0.0975 |
-0.7432 |
0.0000 |
|
-0.7199 |
-0.2088 |
0.0000 |
| C4 |
0.0000 |
0.5972 |
0.0000 |
|
0.5470 |
0.2396 |
0.0000 |
| C5 |
1.1372 |
1.5075 |
0.0000 |
|
0.9247 |
1.6464 |
0.0000 |
| C6 |
1.0032 |
2.8389 |
0.0000 |
|
2.1980 |
2.0578 |
0.0000 |
| H7 |
-2.0721 |
-1.0260 |
0.0000 |
|
-0.1085 |
-2.3097 |
0.0000 |
| H8 |
1.0566 |
-1.2563 |
0.0000 |
|
-1.5746 |
0.4638 |
0.0000 |
| H9 |
-0.9923 |
1.0531 |
0.0000 |
|
1.3627 |
-0.4865 |
0.0000 |
| H10 |
2.1282 |
1.0573 |
0.0000 |
|
0.1147 |
2.3736 |
0.0000 |
| H11 |
0.0214 |
3.3057 |
0.0000 |
|
3.0194 |
1.3457 |
0.0000 |
| H12 |
1.8654 |
3.4964 |
0.0000 |
|
2.4544 |
3.1114 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2114 |
1.4703 |
2.4453 |
3.8201 |
4.8997 |
1.1108 |
2.1911 |
2.6373 |
4.1775 |
5.0165 |
5.8856 |
| O2 |
1.2114 |
| 2.3722 |
3.5630 |
4.8459 |
6.0105 |
2.0184 |
2.6452 |
3.8474 |
5.0223 |
6.2002 |
6.9519 |
| C3 |
1.4703 |
2.3722 |
|
1.3439 |
2.4792 |
3.6948 |
2.1880 |
1.0877 |
2.1010 |
2.7139 |
4.0496 |
4.5934 |
| C4 |
2.4453 |
3.5630 |
1.3439 |
|
1.4567 |
2.4559 |
2.6322 |
2.1335 |
1.0920 |
2.1774 |
2.7086 |
3.4475 |
| C5 |
3.8201 |
4.8459 |
2.4792 |
1.4567 |
|
1.3381 |
4.0888 |
2.7650 |
2.1774 |
1.0885 |
2.1162 |
2.1180 |
| C6 |
4.8997 |
6.0105 |
3.6948 |
2.4559 |
1.3381 |
| 4.9391 |
4.0955 |
2.6778 |
2.1070 |
1.0871 |
1.0844 |
| H7 |
1.1108 |
2.0184 |
2.1880 |
2.6322 |
4.0888 |
4.9391 |
| 3.1372 |
2.3428 |
4.6886 |
4.8110 |
5.9964 |
| H8 |
2.1911 |
2.6452 |
1.0877 |
2.1335 |
2.7650 |
4.0955 |
3.1372 |
| 3.0872 |
2.5497 |
4.6779 |
4.8211 |
| H9 |
2.6373 |
3.8474 |
2.1010 |
1.0920 |
2.1774 |
2.6778 |
2.3428 |
3.0872 |
| 3.1205 |
2.4701 |
3.7598 |
| H10 |
4.1775 |
5.0223 |
2.7139 |
2.1774 |
1.0885 |
2.1070 |
4.6886 |
2.5497 |
3.1205 |
| 3.0812 |
2.4532 |
| H11 |
5.0165 |
6.2002 |
4.0496 |
2.7086 |
2.1162 |
1.0871 |
4.8110 |
4.6779 |
2.4701 |
3.0812 |
| 1.8539 |
| H12 |
5.8856 |
6.9519 |
4.5934 |
3.4475 |
2.1180 |
1.0844 |
5.9964 |
4.8211 |
3.7598 |
2.4532 |
1.8539 |
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Maximum atom distance is 6.9519Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.605 |
|
O2 |
C1 |
C3 |
124.115 |
|
C3 |
C4 |
C5 |
124.518 |
|
C4 |
C5 |
C6 |
122.932 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.087 |
|
O2 |
C1 |
H7 |
120.662 |
|
C3 |
C1 |
H7 |
115.223 |
|
C3 |
C4 |
H9 |
118.837 |
|
C4 |
C3 |
H8 |
122.309 |
|
C4 |
C5 |
H10 |
116.889 |
|
C5 |
C4 |
H9 |
116.644 |
|
C5 |
C6 |
H11 |
121.176 |
|
C5 |
C6 |
H12 |
121.582 |
|
C6 |
C5 |
H10 |
120.179 |
|
H11 |
C6 |
H12 |
117.242 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.