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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
B3LYP/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8935 |
-0.0010 |
0.0030 |
|
-0.8934 |
-0.0151 |
0.0008 |
| C2 |
-0.0338 |
1.2221 |
0.1721 |
|
0.0139 |
1.2229 |
0.1689 |
| C3 |
-1.4223 |
0.6723 |
-0.2251 |
|
1.4120 |
0.6942 |
-0.2232 |
| C4 |
-1.2760 |
-0.8315 |
0.1336 |
|
1.2887 |
-0.8108 |
0.1390 |
| O5 |
0.1335 |
-1.1465 |
-0.0490 |
|
-0.1151 |
-1.1486 |
-0.0463 |
| O6 |
2.1076 |
-0.0228 |
-0.0710 |
|
-2.1068 |
-0.0565 |
-0.0763 |
| H7 |
0.3341 |
2.0560 |
-0.4415 |
|
-0.3656 |
2.0493 |
-0.4477 |
| H8 |
0.0065 |
1.5304 |
1.2313 |
|
-0.0340 |
1.5333 |
1.2272 |
| H9 |
-1.5853 |
0.7899 |
-1.3088 |
|
1.5760 |
0.8116 |
-1.3068 |
| H10 |
-2.2608 |
1.1457 |
0.3085 |
|
2.2415 |
1.1823 |
0.3113 |
| H11 |
-1.8509 |
-1.5051 |
-0.5190 |
|
1.8759 |
-1.4769 |
-0.5103 |
| H12 |
-1.5408 |
-1.0336 |
1.1870 |
|
1.5540 |
-1.0059 |
1.1937 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5441 |
2.4224 |
2.3267 |
1.3758 |
1.2166 |
2.1775 |
2.1541 |
2.9139 |
3.3702 |
3.1728 |
2.8973 |
| C2 |
1.5441 |
|
1.5453 |
2.4004 |
2.3848 |
2.4889 |
1.0987 |
1.1039 |
2.1880 |
2.2326 |
3.3492 |
2.8965 |
| C3 |
2.4224 |
1.5453 |
|
1.5529 |
2.3999 |
3.6010 |
2.2464 |
2.2133 |
1.1023 |
1.1009 |
2.2386 |
2.2177 |
| C4 |
2.3267 |
2.4004 |
1.5529 |
|
1.4558 |
3.4850 |
3.3558 |
2.9032 |
2.1921 |
2.2158 |
1.1000 |
1.1048 |
| O5 |
1.3758 |
2.3848 |
2.3999 |
1.4558 |
| 2.2717 |
3.2327 |
2.9700 |
2.8795 |
3.3339 |
2.0705 |
2.0842 |
| O6 |
1.2166 |
2.4889 |
3.6010 |
3.4850 |
2.2717 |
| 2.7576 |
2.9194 |
3.9788 |
4.5380 |
4.2506 |
3.9894 |
| H7 |
2.1775 |
1.0987 |
2.2464 |
3.3558 |
3.2327 |
2.7576 |
| 1.7837 |
2.4575 |
2.8504 |
4.1788 |
3.9640 |
| H8 |
2.1541 |
1.1039 |
2.2133 |
2.9032 |
2.9700 |
2.9194 |
1.7837 |
| 3.0878 |
2.4780 |
3.9658 |
2.9950 |
| H9 |
2.9139 |
2.1880 |
1.1023 |
2.1921 |
2.8795 |
3.9788 |
2.4575 |
3.0878 |
| 1.7885 |
2.4417 |
3.0914 |
| H10 |
3.3702 |
2.2326 |
1.1009 |
2.2158 |
3.3339 |
4.5380 |
2.8504 |
2.4780 |
1.7885 |
| 2.8071 |
2.4575 |
| H11 |
3.1728 |
3.3492 |
2.2386 |
1.1000 |
2.0705 |
4.2506 |
4.1788 |
3.9658 |
2.4417 |
2.8071 |
| 1.7970 |
| H12 |
2.8973 |
2.8965 |
2.2177 |
1.1048 |
2.0842 |
3.9894 |
3.9640 |
2.9950 |
3.0914 |
2.4575 |
1.7970 |
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Maximum atom distance is 4.5380Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.276 |
|
C1 |
O5 |
C4 |
110.485 |
|
C2 |
C1 |
O5 |
109.387 |
|
C2 |
C1 |
O6 |
128.331 |
|
C2 |
C3 |
C4 |
101.571 |
|
C3 |
C4 |
O5 |
105.769 |
|
O5 |
C1 |
O6 |
122.280 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.815 |
|
C1 |
C2 |
H8 |
107.716 |
|
C2 |
C3 |
H9 |
110.341 |
|
C2 |
C3 |
H10 |
114.008 |
|
C3 |
C2 |
H7 |
115.303 |
|
C3 |
C2 |
H8 |
112.256 |
|
C3 |
C4 |
H11 |
114.003 |
|
C3 |
C4 |
H12 |
112.007 |
|
C4 |
C3 |
H9 |
110.142 |
|
C4 |
C3 |
H10 |
112.099 |
|
O5 |
C4 |
H11 |
107.401 |
|
O5 |
C4 |
H12 |
108.183 |
|
H7 |
C2 |
H8 |
108.157 |
|
H9 |
C3 |
H10 |
108.541 |
|
H11 |
C4 |
H12 |
109.173 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.