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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 C5H10O (Pentanal)
1A' C1
1910171554
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 INChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8321 |
-2.0652 |
0.0000 |
|
-1.3779 |
1.7489 |
0.0000 |
| C2 |
-0.3561 |
-1.1331 |
0.0000 |
|
-1.1601 |
0.2546 |
0.0000 |
| C3 |
0.0000 |
0.3523 |
0.0000 |
|
0.3057 |
-0.1752 |
0.0000 |
| C4 |
-1.2301 |
1.2653 |
0.0000 |
|
0.4860 |
-1.6965 |
0.0000 |
| C5 |
-0.8675 |
2.7527 |
0.0000 |
|
1.9567 |
-2.1215 |
0.0000 |
| O6 |
1.9846 |
-1.7139 |
0.0000 |
|
-0.5000 |
2.5741 |
0.0000 |
| H7 |
0.5669 |
-3.1485 |
0.0000 |
|
-2.4497 |
2.0576 |
0.0000 |
| H8 |
-0.9760 |
-1.4010 |
0.8699 |
|
-1.7008 |
-0.1501 |
0.8699 |
| H9 |
-0.9760 |
-1.4010 |
-0.8699 |
|
-1.7008 |
-0.1501 |
-0.8699 |
| H10 |
0.6271 |
0.5695 |
-0.8728 |
|
0.8060 |
0.2608 |
-0.8728 |
| H11 |
0.6271 |
0.5695 |
0.8728 |
|
0.8060 |
0.2608 |
0.8728 |
| H12 |
-1.8520 |
1.0390 |
0.8767 |
|
-0.0196 |
-2.1234 |
0.8767 |
| H13 |
-1.8520 |
1.0390 |
-0.8767 |
|
-0.0196 |
-2.1234 |
-0.8767 |
| H14 |
-1.7624 |
3.3827 |
0.0000 |
|
2.0583 |
-3.2112 |
0.0000 |
| H15 |
-0.2748 |
3.0148 |
-0.8833 |
|
2.4789 |
-1.7376 |
-0.8833 |
| H16 |
-0.2748 |
3.0148 |
0.8833 |
|
2.4789 |
-1.7376 |
0.8833 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5101 |
2.5567 |
3.9172 |
5.1088 |
1.2049 |
1.1153 |
2.1135 |
2.1135 |
2.7831 |
2.7831 |
4.1963 |
4.1963 |
6.0341 |
5.2737 |
5.2737 |
| C2 |
1.5101 |
|
1.5275 |
2.5527 |
3.9193 |
2.4116 |
2.2167 |
1.1013 |
1.1013 |
2.1511 |
2.1511 |
2.7793 |
2.7793 |
4.7297 |
4.2417 |
4.2417 |
| C3 |
2.5567 |
1.5275 |
|
1.5319 |
2.5523 |
2.8649 |
3.5464 |
2.1871 |
2.1871 |
1.0964 |
1.0964 |
2.1610 |
2.1610 |
3.5056 |
2.8186 |
2.8186 |
| C4 |
3.9172 |
2.5527 |
1.5319 |
|
1.5309 |
4.3829 |
4.7656 |
2.8161 |
2.8161 |
2.1668 |
2.1668 |
1.0984 |
1.0984 |
2.1832 |
2.1803 |
2.1803 |
| C5 |
5.1088 |
3.9193 |
2.5523 |
1.5309 |
| 5.2995 |
6.0730 |
4.2451 |
4.2451 |
2.7860 |
2.7860 |
2.1620 |
2.1620 |
1.0944 |
1.0956 |
1.0956 |
| O6 |
1.2049 |
2.4116 |
2.8649 |
4.3829 |
5.2995 |
| 2.0170 |
3.1016 |
3.1016 |
2.7962 |
2.7962 |
4.8027 |
4.8027 |
6.3257 |
5.3146 |
5.3146 |
| H7 |
1.1153 |
2.2167 |
3.5464 |
4.7656 |
6.0730 |
2.0170 |
| 2.4882 |
2.4882 |
3.8196 |
3.8196 |
4.9148 |
4.9148 |
6.9341 |
6.2829 |
6.2829 |
| H8 |
2.1135 |
1.1013 |
2.1871 |
2.8161 |
4.2451 |
3.1016 |
2.4882 |
| 1.7398 |
3.0806 |
2.5403 |
2.5925 |
3.1259 |
4.9253 |
4.8026 |
4.4711 |
| H9 |
2.1135 |
1.1013 |
2.1871 |
2.8161 |
4.2451 |
3.1016 |
2.4882 |
1.7398 |
| 2.5403 |
3.0806 |
3.1259 |
2.5925 |
4.9253 |
4.4711 |
4.8026 |
| H10 |
2.7831 |
2.1511 |
1.0964 |
2.1668 |
2.7860 |
2.7962 |
3.8196 |
3.0806 |
2.5403 |
| 1.7455 |
3.0703 |
2.5231 |
3.7928 |
2.6063 |
3.1427 |
| H11 |
2.7831 |
2.1511 |
1.0964 |
2.1668 |
2.7860 |
2.7962 |
3.8196 |
2.5403 |
3.0806 |
1.7455 |
| 2.5231 |
3.0703 |
3.7928 |
3.1427 |
2.6063 |
| H12 |
4.1963 |
2.7793 |
2.1610 |
1.0984 |
2.1620 |
4.8027 |
4.9148 |
2.5925 |
3.1259 |
3.0703 |
2.5231 |
| 1.7534 |
2.5039 |
3.0804 |
2.5281 |
| H13 |
4.1963 |
2.7793 |
2.1610 |
1.0984 |
2.1620 |
4.8027 |
4.9148 |
3.1259 |
2.5925 |
2.5231 |
3.0703 |
1.7534 |
| 2.5039 |
2.5281 |
3.0804 |
| H14 |
6.0341 |
4.7297 |
3.5056 |
2.1832 |
1.0944 |
6.3257 |
6.9341 |
4.9253 |
4.9253 |
3.7928 |
3.7928 |
2.5039 |
2.5039 |
| 1.7688 |
1.7688 |
| H15 |
5.2737 |
4.2417 |
2.8186 |
2.1803 |
1.0956 |
5.3146 |
6.2829 |
4.8026 |
4.4711 |
2.6063 |
3.1427 |
3.0804 |
2.5281 |
1.7688 |
| 1.7666 |
| H16 |
5.2737 |
4.2417 |
2.8186 |
2.1803 |
1.0956 |
5.3146 |
6.2829 |
4.4711 |
4.8026 |
3.1427 |
2.6063 |
2.5281 |
3.0804 |
1.7688 |
1.7666 |
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Maximum atom distance is 6.9341Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.633 |
|
C2 |
C1 |
O6 |
124.935 |
|
C2 |
C3 |
C4 |
113.103 |
|
C3 |
C4 |
C5 |
112.881 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.026 |
|
C1 |
C2 |
H9 |
107.026 |
|
C2 |
C1 |
H7 |
114.360 |
|
C2 |
C3 |
H10 |
109.025 |
|
C2 |
C3 |
H11 |
109.025 |
|
C3 |
C2 |
H8 |
111.577 |
|
C3 |
C2 |
H9 |
111.577 |
|
C3 |
C4 |
H12 |
109.378 |
|
C3 |
C4 |
H13 |
109.378 |
|
C4 |
C3 |
H10 |
109.949 |
|
C4 |
C3 |
H11 |
109.949 |
|
C4 |
C5 |
H14 |
111.444 |
|
C4 |
C5 |
H15 |
111.138 |
|
C4 |
C5 |
H16 |
111.138 |
|
C5 |
C4 |
H12 |
109.528 |
|
C5 |
C4 |
H13 |
109.528 |
|
O6 |
C1 |
H7 |
120.705 |
|
H8 |
C2 |
H9 |
104.351 |
|
H10 |
C3 |
H11 |
105.502 |
|
H12 |
C4 |
H13 |
105.909 |
|
H14 |
C5 |
H15 |
107.738 |
|
H14 |
C5 |
H16 |
107.738 |
|
H15 |
C5 |
H16 |
107.462 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.