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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 C4H6O2 (γ–Butyrolactone)
1A C1
1910171554
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 INChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N
BLYP/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9108 |
0.0033 |
0.0033 |
|
-0.9108 |
-0.0106 |
0.0007 |
| C2 |
-0.0133 |
1.2235 |
0.1655 |
|
-0.0058 |
1.2238 |
0.1632 |
| C3 |
-1.4218 |
0.6934 |
-0.2142 |
|
1.4117 |
0.7145 |
-0.2115 |
| C4 |
-1.3319 |
-0.8209 |
0.1248 |
|
1.3439 |
-0.8003 |
0.1300 |
| O5 |
0.1200 |
-1.1756 |
-0.0423 |
|
-0.1020 |
-1.1773 |
-0.0405 |
| O6 |
2.1435 |
-0.0388 |
-0.0684 |
|
-2.1425 |
-0.0715 |
-0.0744 |
| H7 |
0.3426 |
2.0533 |
-0.4618 |
|
-0.3725 |
2.0471 |
-0.4665 |
| H8 |
0.0330 |
1.5589 |
1.2181 |
|
-0.0602 |
1.5604 |
1.2151 |
| H9 |
-1.6021 |
0.8304 |
-1.2934 |
|
1.5930 |
0.8524 |
-1.2905 |
| H10 |
-2.2379 |
1.1899 |
0.3326 |
|
2.2186 |
1.2244 |
0.3367 |
| H11 |
-1.8970 |
-1.4723 |
-0.5543 |
|
1.9208 |
-1.4443 |
-0.5462 |
| H12 |
-1.6099 |
-1.0406 |
1.1688 |
|
1.6223 |
-1.0139 |
1.1752 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5393 |
2.4423 |
2.3925 |
1.4202 |
1.2354 |
2.1776 |
2.1602 |
2.9463 |
3.3810 |
3.2206 |
2.9669 |
| C2 |
1.5393 |
|
1.5521 |
2.4330 |
2.4117 |
2.5100 |
1.0994 |
1.1058 |
2.1925 |
2.2311 |
3.3665 |
2.9465 |
| C3 |
2.4423 |
1.5521 |
|
1.5543 |
2.4290 |
3.6426 |
2.2414 |
2.2175 |
1.1027 |
1.1008 |
2.2432 |
2.2260 |
| C4 |
2.3925 |
2.4330 |
1.5543 |
|
1.5039 |
3.5675 |
3.3777 |
2.9532 |
2.1934 |
2.2153 |
1.0977 |
1.1025 |
| O5 |
1.4202 |
2.4117 |
2.4290 |
1.5039 |
| 2.3210 |
3.2637 |
3.0122 |
2.9249 |
3.3610 |
2.1021 |
2.1161 |
| O6 |
1.2354 |
2.5100 |
3.6426 |
3.5675 |
2.3210 |
| 2.7884 |
2.9431 |
4.0356 |
4.5681 |
4.3147 |
4.0771 |
| H7 |
2.1776 |
1.0994 |
2.2414 |
3.3777 |
3.2637 |
2.7884 |
| 1.7783 |
2.4432 |
2.8347 |
4.1779 |
4.0055 |
| H8 |
2.1602 |
1.1058 |
2.2175 |
2.9532 |
3.0122 |
2.9431 |
1.7783 |
| 3.0842 |
2.4652 |
4.0068 |
3.0756 |
| H9 |
2.9463 |
2.1925 |
1.1027 |
2.1934 |
2.9249 |
4.0356 |
2.4432 |
3.0842 |
| 1.7826 |
2.4364 |
3.0925 |
| H10 |
3.3810 |
2.2311 |
1.1008 |
2.2153 |
3.3610 |
4.5681 |
2.8347 |
2.4652 |
1.7826 |
| 2.8267 |
2.4635 |
| H11 |
3.2206 |
3.3665 |
2.2432 |
1.0977 |
2.1021 |
4.3147 |
4.1779 |
4.0068 |
2.4364 |
2.8267 |
| 1.7994 |
| H12 |
2.9669 |
2.9465 |
2.2260 |
1.1025 |
2.1161 |
4.0771 |
4.0055 |
3.0756 |
3.0925 |
2.4635 |
1.7994 |
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Maximum atom distance is 4.5681Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
104.379 |
|
C1 |
O5 |
C4 |
109.769 |
|
C2 |
C1 |
O5 |
109.090 |
|
C2 |
C1 |
O6 |
129.209 |
|
C2 |
C3 |
C4 |
103.114 |
|
C3 |
C4 |
O5 |
105.152 |
|
O5 |
C1 |
O6 |
121.697 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.114 |
|
C1 |
C2 |
H8 |
108.398 |
|
C2 |
C3 |
H9 |
110.205 |
|
C2 |
C3 |
H10 |
113.407 |
|
C3 |
C2 |
H7 |
114.332 |
|
C3 |
C2 |
H8 |
111.993 |
|
C3 |
C4 |
H11 |
114.424 |
|
C3 |
C4 |
H12 |
112.713 |
|
C4 |
C3 |
H9 |
110.119 |
|
C4 |
C3 |
H10 |
111.961 |
|
O5 |
C4 |
H11 |
106.759 |
|
O5 |
C4 |
H12 |
107.557 |
|
H7 |
C2 |
H8 |
107.490 |
|
H9 |
C3 |
H10 |
107.992 |
|
H11 |
C4 |
H12 |
109.735 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.