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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
MP4=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1172 |
-1.5849 |
0.0000 |
|
-1.0109 |
-1.6547 |
0.0000 |
| O2 |
-1.1023 |
-2.8154 |
0.0000 |
|
-2.1461 |
-2.1297 |
0.0000 |
| C3 |
0.0904 |
-0.7459 |
0.0000 |
|
-0.7205 |
-0.2132 |
0.0000 |
| C4 |
0.0000 |
0.6054 |
0.0000 |
|
0.5556 |
0.2404 |
0.0000 |
| C5 |
1.1405 |
1.5107 |
0.0000 |
|
0.9336 |
1.6467 |
0.0000 |
| C6 |
1.0166 |
2.8542 |
0.0000 |
|
2.2158 |
2.0665 |
0.0000 |
| H7 |
-2.0820 |
-1.0229 |
0.0000 |
|
-0.1120 |
-2.3170 |
0.0000 |
| H8 |
1.0529 |
-1.2617 |
0.0000 |
|
-1.5761 |
0.4653 |
0.0000 |
| H9 |
-0.9933 |
1.0677 |
0.0000 |
|
1.3744 |
-0.4876 |
0.0000 |
| H10 |
2.1338 |
1.0560 |
0.0000 |
|
0.1217 |
2.3777 |
0.0000 |
| H11 |
0.0389 |
3.3371 |
0.0000 |
|
3.0472 |
1.3610 |
0.0000 |
| H12 |
1.8852 |
3.5097 |
0.0000 |
|
2.4724 |
3.1240 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2306 |
1.4704 |
2.4587 |
3.8315 |
4.9253 |
1.1165 |
2.1940 |
2.6555 |
4.1885 |
5.0559 |
5.9134 |
| O2 |
1.2306 |
| 2.3886 |
3.5940 |
4.8730 |
6.0526 |
2.0428 |
2.6568 |
3.8846 |
5.0458 |
6.2574 |
6.9951 |
| C3 |
1.4704 |
2.3886 |
|
1.3544 |
2.4890 |
3.7174 |
2.1900 |
1.0920 |
2.1127 |
2.7244 |
4.0833 |
4.6186 |
| C4 |
2.4587 |
3.5940 |
1.3544 |
|
1.4562 |
2.4679 |
2.6432 |
2.1436 |
1.0956 |
2.1809 |
2.7319 |
3.4624 |
| C5 |
3.8315 |
4.8730 |
2.4890 |
1.4562 |
|
1.3492 |
4.0993 |
2.7738 |
2.1793 |
1.0924 |
2.1329 |
2.1331 |
| C6 |
4.9253 |
6.0526 |
3.7174 |
2.4679 |
1.3492 |
| 4.9632 |
4.1161 |
2.6891 |
2.1170 |
1.0904 |
1.0882 |
| H7 |
1.1165 |
2.0428 |
2.1900 |
2.6432 |
4.0993 |
4.9632 |
| 3.1440 |
2.3571 |
4.7006 |
4.8485 |
6.0236 |
| H8 |
2.1940 |
2.6568 |
1.0920 |
2.1436 |
2.7738 |
4.1161 |
3.1440 |
| 3.1005 |
2.5574 |
4.7093 |
4.8434 |
| H9 |
2.6555 |
3.8846 |
2.1127 |
1.0956 |
2.1793 |
2.6891 |
2.3571 |
3.1005 |
| 3.1271 |
2.4931 |
3.7748 |
| H10 |
4.1885 |
5.0458 |
2.7244 |
2.1809 |
1.0924 |
2.1170 |
4.7006 |
2.5574 |
3.1271 |
| 3.0971 |
2.4662 |
| H11 |
5.0559 |
6.2574 |
4.0833 |
2.7319 |
2.1329 |
1.0904 |
4.8485 |
4.7093 |
2.4931 |
3.0971 |
| 1.8543 |
| H12 |
5.9134 |
6.9951 |
4.6186 |
3.4624 |
2.1331 |
1.0882 |
6.0236 |
4.8434 |
3.7748 |
2.4662 |
1.8543 |
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Maximum atom distance is 6.9951Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.960 |
|
O2 |
C1 |
C3 |
124.094 |
|
C3 |
C4 |
C5 |
124.612 |
|
C4 |
C5 |
C6 |
123.169 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.025 |
|
O2 |
C1 |
H7 |
120.911 |
|
C3 |
C1 |
H7 |
114.995 |
|
C3 |
C4 |
H9 |
118.786 |
|
C4 |
C3 |
H8 |
122.015 |
|
C4 |
C5 |
H10 |
116.960 |
|
C5 |
C4 |
H9 |
116.602 |
|
C5 |
C6 |
H11 |
121.555 |
|
C5 |
C6 |
H12 |
121.767 |
|
C6 |
C5 |
H10 |
119.870 |
|
H11 |
C6 |
H12 |
116.678 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.