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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
HSEh1PBE/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8820 |
-0.0023 |
0.0029 |
|
-0.8818 |
-0.0173 |
0.0002 |
| C2 |
-0.0260 |
1.1983 |
0.1660 |
|
0.0051 |
1.1989 |
0.1633 |
| C3 |
-1.3960 |
0.6643 |
-0.2166 |
|
1.3851 |
0.6875 |
-0.2140 |
| C4 |
-1.2585 |
-0.8151 |
0.1273 |
|
1.2718 |
-0.7933 |
0.1331 |
| O5 |
0.1263 |
-1.1253 |
-0.0453 |
|
-0.1070 |
-1.1274 |
-0.0430 |
| O6 |
2.0719 |
-0.0288 |
-0.0703 |
|
-2.0708 |
-0.0643 |
-0.0765 |
| H7 |
0.3374 |
2.0281 |
-0.4355 |
|
-0.3705 |
2.0210 |
-0.4414 |
| H8 |
0.0206 |
1.5053 |
1.2146 |
|
-0.0499 |
1.5076 |
1.2110 |
| H9 |
-1.5657 |
0.7865 |
-1.2875 |
|
1.5560 |
0.8101 |
-1.2847 |
| H10 |
-2.2219 |
1.1369 |
0.3126 |
|
2.2013 |
1.1753 |
0.3165 |
| H11 |
-1.8313 |
-1.4742 |
-0.5227 |
|
1.8577 |
-1.4440 |
-0.5137 |
| H12 |
-1.5332 |
-1.0208 |
1.1658 |
|
1.5468 |
-0.9918 |
1.1728 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5141 |
2.3836 |
2.2930 |
1.3545 |
1.1924 |
2.1473 |
2.1174 |
2.8773 |
3.3208 |
3.1312 |
2.8676 |
| C2 |
1.5141 |
|
1.5194 |
2.3610 |
2.3382 |
2.4418 |
1.0874 |
1.0936 |
2.1571 |
2.2017 |
3.2978 |
2.8628 |
| C3 |
2.3836 |
1.5194 |
|
1.5251 |
2.3557 |
3.5395 |
2.2164 |
2.1823 |
1.0912 |
1.0888 |
2.2037 |
2.1839 |
| C4 |
2.2930 |
2.3610 |
1.5251 |
|
1.4295 |
3.4276 |
3.3087 |
2.8640 |
2.1591 |
2.1847 |
1.0886 |
1.0937 |
| O5 |
1.3545 |
2.3382 |
2.3557 |
1.4295 |
| 2.2334 |
3.1844 |
2.9187 |
2.8392 |
3.2802 |
2.0449 |
2.0571 |
| O6 |
1.1924 |
2.4418 |
3.5395 |
3.4276 |
2.2334 |
| 2.7152 |
2.8657 |
3.9215 |
4.4657 |
4.1867 |
3.9381 |
| H7 |
2.1473 |
1.0874 |
2.2164 |
3.3087 |
3.1844 |
2.7152 |
| 1.7597 |
2.4267 |
2.8114 |
4.1202 |
3.9190 |
| H8 |
2.1174 |
1.0936 |
2.1823 |
2.8640 |
2.9187 |
2.8657 |
1.7597 |
| 3.0486 |
2.4451 |
3.9147 |
2.9661 |
| H9 |
2.8773 |
2.1571 |
1.0912 |
2.1591 |
2.8392 |
3.9215 |
2.4267 |
3.0486 |
| 1.7646 |
2.4013 |
3.0474 |
| H10 |
3.3208 |
2.2017 |
1.0888 |
2.1847 |
3.2802 |
4.4657 |
2.8114 |
2.4451 |
1.7646 |
| 2.7691 |
2.4203 |
| H11 |
3.1312 |
3.2978 |
2.2037 |
1.0886 |
2.0449 |
4.1867 |
4.1202 |
3.9147 |
2.4013 |
2.7691 |
| 1.7735 |
| H12 |
2.8676 |
2.8628 |
2.1839 |
1.0937 |
2.0571 |
3.9381 |
3.9190 |
2.9661 |
3.0474 |
2.4203 |
1.7735 |
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Maximum atom distance is 4.4657Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.588 |
|
C1 |
O5 |
C4 |
110.870 |
|
C2 |
C1 |
O5 |
109.067 |
|
C2 |
C1 |
O6 |
128.513 |
|
C2 |
C3 |
C4 |
101.702 |
|
C3 |
C4 |
O5 |
105.700 |
|
O5 |
C1 |
O6 |
122.419 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.185 |
|
C1 |
C2 |
H8 |
107.483 |
|
C2 |
C3 |
H9 |
110.370 |
|
C2 |
C3 |
H10 |
114.146 |
|
C3 |
C2 |
H7 |
115.477 |
|
C3 |
C2 |
H8 |
112.244 |
|
C3 |
C4 |
H11 |
113.902 |
|
C3 |
C4 |
H12 |
111.957 |
|
C4 |
C3 |
H9 |
110.123 |
|
C4 |
C3 |
H10 |
112.321 |
|
O5 |
C4 |
H11 |
107.833 |
|
O5 |
C4 |
H12 |
108.492 |
|
H7 |
C2 |
H8 |
107.577 |
|
H9 |
C3 |
H10 |
108.083 |
|
H11 |
C4 |
H12 |
108.721 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.