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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
CCD/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8817 |
-0.0033 |
0.0050 |
|
0.8817 |
0.0088 |
0.0074 |
| C2 |
-0.0300 |
1.2027 |
0.1831 |
|
-0.0469 |
1.2025 |
0.1807 |
| C3 |
-1.3950 |
0.6624 |
-0.2399 |
|
-1.4033 |
0.6427 |
-0.2450 |
| C4 |
-1.2548 |
-0.8158 |
0.1388 |
|
-1.2439 |
-0.8327 |
0.1370 |
| O5 |
0.1280 |
-1.1278 |
-0.0471 |
|
0.1435 |
-1.1260 |
-0.0445 |
| O6 |
2.0693 |
-0.0251 |
-0.0781 |
|
2.0697 |
0.0031 |
-0.0725 |
| H7 |
0.3418 |
2.0465 |
-0.3943 |
|
0.3148 |
2.0503 |
-0.3974 |
| H8 |
-0.0131 |
1.4798 |
1.2411 |
|
-0.0367 |
1.4819 |
1.2382 |
| H9 |
-1.5249 |
0.7604 |
-1.3196 |
|
-1.5315 |
0.7369 |
-1.3252 |
| H10 |
-2.2385 |
1.1416 |
0.2553 |
|
-2.2546 |
1.1114 |
0.2470 |
| H11 |
-1.8358 |
-1.4902 |
-0.4889 |
|
-1.8138 |
-1.5161 |
-0.4910 |
| H12 |
-1.5194 |
-0.9905 |
1.1861 |
|
-1.5089 |
-1.0089 |
1.1839 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5223 |
2.3847 |
2.2898 |
1.3548 |
1.1907 |
2.1570 |
2.1280 |
2.8512 |
3.3331 |
3.1368 |
2.8522 |
| C2 |
1.5223 |
|
1.5279 |
2.3615 |
2.3472 |
2.4460 |
1.0879 |
1.0938 |
2.1653 |
2.2106 |
3.3112 |
2.8345 |
| C3 |
2.3847 |
1.5279 |
|
1.5324 |
2.3582 |
3.5356 |
2.2262 |
2.1844 |
1.0918 |
1.0893 |
2.2113 |
2.1866 |
| C4 |
2.2898 |
2.3615 |
1.5324 |
|
1.4297 |
3.4238 |
3.3206 |
2.8332 |
2.1643 |
2.1939 |
1.0891 |
1.0942 |
| O5 |
1.3548 |
2.3472 |
2.3582 |
1.4297 |
| 2.2328 |
3.2004 |
2.9119 |
2.8136 |
3.2928 |
2.0452 |
2.0624 |
| O6 |
1.1907 |
2.4460 |
3.5356 |
3.4238 |
2.2328 |
| 2.7159 |
2.8882 |
3.8828 |
4.4755 |
4.1910 |
3.9254 |
| H7 |
2.1570 |
1.0879 |
2.2262 |
3.3206 |
3.2004 |
2.7159 |
| 1.7668 |
2.4484 |
2.8105 |
4.1544 |
3.8968 |
| H8 |
2.1280 |
1.0938 |
2.1844 |
2.8332 |
2.9119 |
2.8882 |
1.7668 |
| 3.0594 |
2.4574 |
3.8905 |
2.8939 |
| H9 |
2.8512 |
2.1653 |
1.0918 |
2.1643 |
2.8136 |
3.8828 |
2.4484 |
3.0594 |
| 1.7706 |
2.4190 |
3.0568 |
| H10 |
3.3331 |
2.2106 |
1.0893 |
2.1939 |
3.2928 |
4.4755 |
2.8105 |
2.4574 |
1.7706 |
| 2.7645 |
2.4351 |
| H11 |
3.1368 |
3.3112 |
2.2113 |
1.0891 |
2.0452 |
4.1910 |
4.1544 |
3.8905 |
2.4190 |
2.7645 |
| 1.7764 |
| H12 |
2.8522 |
2.8345 |
2.1866 |
1.0942 |
2.0624 |
3.9254 |
3.8968 |
2.8939 |
3.0568 |
2.4351 |
1.7764 |
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Maximum atom distance is 4.4755Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
102.856 |
|
C1 |
O5 |
C4 |
110.612 |
|
C2 |
C1 |
O5 |
109.199 |
|
C2 |
C1 |
O6 |
128.319 |
|
C2 |
C3 |
C4 |
101.011 |
|
C3 |
C4 |
O5 |
105.475 |
|
O5 |
C1 |
O6 |
122.481 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.349 |
|
C1 |
C2 |
H8 |
107.738 |
|
C2 |
C3 |
H9 |
110.383 |
|
C2 |
C3 |
H10 |
114.228 |
|
C3 |
C2 |
H7 |
115.633 |
|
C3 |
C2 |
H8 |
111.789 |
|
C3 |
C4 |
H11 |
113.954 |
|
C3 |
C4 |
H12 |
111.617 |
|
C4 |
C3 |
H9 |
109.993 |
|
C4 |
C3 |
H10 |
112.514 |
|
O5 |
C4 |
H11 |
107.811 |
|
O5 |
C4 |
H12 |
108.873 |
|
H7 |
C2 |
H8 |
108.156 |
|
H9 |
C3 |
H10 |
108.540 |
|
H11 |
C4 |
H12 |
108.896 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.