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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
B97D3/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8922 |
0.0002 |
0.0034 |
|
-0.8921 |
-0.0144 |
0.0008 |
| C2 |
-0.0283 |
1.2107 |
0.1702 |
|
0.0080 |
1.2114 |
0.1674 |
| C3 |
-1.4101 |
0.6721 |
-0.2230 |
|
1.3996 |
0.6945 |
-0.2205 |
| C4 |
-1.2804 |
-0.8206 |
0.1312 |
|
1.2932 |
-0.7993 |
0.1368 |
| O5 |
0.1273 |
-1.1437 |
-0.0473 |
|
-0.1085 |
-1.1457 |
-0.0450 |
| O6 |
2.1007 |
-0.0276 |
-0.0710 |
|
-2.0998 |
-0.0620 |
-0.0770 |
| H7 |
0.3353 |
2.0479 |
-0.4341 |
|
-0.3674 |
2.0412 |
-0.4398 |
| H8 |
0.0114 |
1.5174 |
1.2266 |
|
-0.0397 |
1.5198 |
1.2230 |
| H9 |
-1.5728 |
0.7913 |
-1.3027 |
|
1.5635 |
0.8139 |
-1.3000 |
| H10 |
-2.2425 |
1.1519 |
0.3052 |
|
2.2225 |
1.1890 |
0.3090 |
| H11 |
-1.8528 |
-1.4898 |
-0.5200 |
|
1.8783 |
-1.4605 |
-0.5112 |
| H12 |
-1.5435 |
-1.0222 |
1.1805 |
|
1.5565 |
-0.9942 |
1.1874 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5299 |
2.4090 |
2.3260 |
1.3770 |
1.2111 |
2.1668 |
2.1388 |
2.8996 |
3.3532 |
3.1668 |
2.8920 |
| C2 |
1.5299 |
|
1.5343 |
2.3866 |
2.3696 |
2.4747 |
1.0947 |
1.1007 |
2.1750 |
2.2192 |
3.3313 |
2.8814 |
| C3 |
2.4090 |
1.5343 |
|
1.5396 |
2.3857 |
3.5831 |
2.2325 |
2.1992 |
1.0984 |
1.0964 |
2.2266 |
2.2042 |
| C4 |
2.3260 |
2.3866 |
1.5396 |
|
1.4553 |
3.4788 |
3.3405 |
2.8871 |
2.1771 |
2.2015 |
1.0952 |
1.1004 |
| O5 |
1.3770 |
2.3696 |
2.3857 |
1.4553 |
| 2.2673 |
3.2217 |
2.9526 |
2.8654 |
3.3181 |
2.0649 |
2.0769 |
| O6 |
1.2111 |
2.4747 |
3.5831 |
3.4788 |
2.2673 |
| 2.7489 |
2.9045 |
3.9601 |
4.5163 |
4.2391 |
3.9794 |
| H7 |
2.1668 |
1.0947 |
2.2325 |
3.3405 |
3.2217 |
2.7489 |
| 1.7732 |
2.4443 |
2.8275 |
4.1606 |
3.9450 |
| H8 |
2.1388 |
1.1007 |
2.1992 |
2.8871 |
2.9526 |
2.9045 |
1.7732 |
| 3.0715 |
2.4622 |
3.9457 |
2.9782 |
| H9 |
2.8996 |
2.1750 |
1.0984 |
2.1771 |
2.8654 |
3.9601 |
2.4443 |
3.0715 |
| 1.7788 |
2.4278 |
3.0751 |
| H10 |
3.3532 |
2.2192 |
1.0964 |
2.2015 |
3.3181 |
4.5163 |
2.8275 |
2.4622 |
1.7788 |
| 2.7949 |
2.4457 |
| H11 |
3.1668 |
3.3313 |
2.2266 |
1.0952 |
2.0649 |
4.2391 |
4.1606 |
3.9457 |
2.4278 |
2.7949 |
| 1.7906 |
| H12 |
2.8920 |
2.8814 |
2.2042 |
1.1004 |
2.0769 |
3.9794 |
3.9450 |
2.9782 |
3.0751 |
2.4457 |
1.7906 |
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Maximum atom distance is 4.5163Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.660 |
|
C1 |
O5 |
C4 |
110.391 |
|
C2 |
C1 |
O5 |
109.091 |
|
C2 |
C1 |
O6 |
128.696 |
|
C2 |
C3 |
C4 |
101.861 |
|
C3 |
C4 |
O5 |
105.577 |
|
O5 |
C1 |
O6 |
122.211 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.190 |
|
C1 |
C2 |
H8 |
107.666 |
|
C2 |
C3 |
H9 |
110.314 |
|
C2 |
C3 |
H10 |
113.999 |
|
C3 |
C2 |
H7 |
115.225 |
|
C3 |
C2 |
H8 |
112.097 |
|
C3 |
C4 |
H11 |
114.303 |
|
C3 |
C4 |
H12 |
112.137 |
|
C4 |
C3 |
H9 |
110.109 |
|
C4 |
C3 |
H10 |
112.173 |
|
O5 |
C4 |
H11 |
107.276 |
|
O5 |
C4 |
H12 |
107.910 |
|
H7 |
C2 |
H8 |
107.741 |
|
H9 |
C3 |
H10 |
108.279 |
|
H11 |
C4 |
H12 |
109.277 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.