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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
MP3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1244 |
-1.5778 |
0.0000 |
|
-0.9780 |
-1.6725 |
0.0000 |
| O2 |
-1.1108 |
-2.7949 |
0.0000 |
|
-2.0937 |
-2.1591 |
0.0000 |
| C3 |
0.0877 |
-0.7436 |
0.0000 |
|
-0.7142 |
-0.2249 |
0.0000 |
| C4 |
0.0000 |
0.6010 |
0.0000 |
|
0.5482 |
0.2464 |
0.0000 |
| C5 |
1.1486 |
1.5025 |
0.0000 |
|
0.8994 |
1.6636 |
0.0000 |
| C6 |
1.0266 |
2.8399 |
0.0000 |
|
2.1693 |
2.1008 |
0.0000 |
| H7 |
-2.0808 |
-1.0289 |
0.0000 |
|
-0.0853 |
-2.3197 |
0.0000 |
| H8 |
1.0393 |
-1.2592 |
0.0000 |
|
-1.5746 |
0.4316 |
0.0000 |
| H9 |
-0.9824 |
1.0640 |
0.0000 |
|
1.3733 |
-0.4597 |
0.0000 |
| H10 |
2.1318 |
1.0477 |
0.0000 |
|
0.0815 |
2.3740 |
0.0000 |
| H11 |
0.0562 |
3.3176 |
0.0000 |
|
3.0029 |
1.4116 |
0.0000 |
| H12 |
1.8917 |
3.4856 |
0.0000 |
|
2.4035 |
3.1545 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2172 |
1.4714 |
2.4519 |
3.8281 |
4.9135 |
1.1026 |
2.1871 |
2.6456 |
4.1829 |
5.0358 |
5.8936 |
| O2 |
1.2172 |
| 2.3758 |
3.5730 |
4.8551 |
6.0266 |
2.0148 |
2.6422 |
3.8611 |
5.0280 |
6.2229 |
6.9613 |
| C3 |
1.4714 |
2.3758 |
|
1.3475 |
2.4840 |
3.7045 |
2.1871 |
1.0823 |
2.1006 |
2.7180 |
4.0614 |
4.5978 |
| C4 |
2.4519 |
3.5730 |
1.3475 |
|
1.4601 |
2.4630 |
2.6432 |
2.1308 |
1.0860 |
2.1781 |
2.7172 |
3.4495 |
| C5 |
3.8281 |
4.8551 |
2.4840 |
1.4601 |
|
1.3430 |
4.1032 |
2.7638 |
2.1756 |
1.0833 |
2.1185 |
2.1178 |
| C6 |
4.9135 |
6.0266 |
3.7045 |
2.4630 |
1.3430 |
| 4.9622 |
4.0991 |
2.6814 |
2.1055 |
1.0816 |
1.0794 |
| H7 |
1.1026 |
2.0148 |
2.1871 |
2.6432 |
4.1032 |
4.9622 |
| 3.1285 |
2.3637 |
4.6966 |
4.8435 |
6.0134 |
| H8 |
2.1871 |
2.6422 |
1.0823 |
2.1308 |
2.7638 |
4.0991 |
3.1285 |
| 3.0797 |
2.5525 |
4.6812 |
4.8207 |
| H9 |
2.6456 |
3.8611 |
2.1006 |
1.0860 |
2.1756 |
2.6814 |
2.3637 |
3.0797 |
| 3.1143 |
2.4814 |
3.7582 |
| H10 |
4.1829 |
5.0280 |
2.7180 |
2.1781 |
1.0833 |
2.1055 |
4.6966 |
2.5525 |
3.1143 |
| 3.0758 |
2.4496 |
| H11 |
5.0358 |
6.2229 |
4.0614 |
2.7172 |
2.1185 |
1.0816 |
4.8435 |
4.6812 |
2.4814 |
3.0758 |
| 1.8431 |
| H12 |
5.8936 |
6.9613 |
4.5978 |
3.4495 |
2.1178 |
1.0794 |
6.0134 |
4.8207 |
3.7582 |
2.4496 |
1.8431 |
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Maximum atom distance is 6.9613Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.804 |
|
O2 |
C1 |
C3 |
123.894 |
|
C3 |
C4 |
C5 |
124.395 |
|
C4 |
C5 |
C6 |
122.917 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.016 |
|
O2 |
C1 |
H7 |
120.494 |
|
C3 |
C1 |
H7 |
115.612 |
|
C3 |
C4 |
H9 |
118.965 |
|
C4 |
C3 |
H8 |
122.179 |
|
C4 |
C5 |
H10 |
117.055 |
|
C5 |
C4 |
H9 |
116.640 |
|
C5 |
C6 |
H11 |
121.420 |
|
C5 |
C6 |
H12 |
121.530 |
|
C6 |
C5 |
H10 |
120.028 |
|
H11 |
C6 |
H12 |
117.051 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.