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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/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8995 |
0.0012 |
0.0031 |
|
0.8994 |
0.0132 |
0.0053 |
| C2 |
-0.0244 |
1.2157 |
0.1608 |
|
-0.0410 |
1.2155 |
0.1583 |
| C3 |
-1.4174 |
0.6766 |
-0.2092 |
|
-1.4258 |
0.6571 |
-0.2140 |
| C4 |
-1.2864 |
-0.8259 |
0.1237 |
|
-1.2756 |
-0.8428 |
0.1221 |
| O5 |
0.1298 |
-1.1487 |
-0.0442 |
|
0.1452 |
-1.1469 |
-0.0416 |
| O6 |
2.1040 |
-0.0291 |
-0.0676 |
|
2.1044 |
-0.0010 |
-0.0623 |
| H7 |
0.3317 |
2.0404 |
-0.4620 |
|
0.3055 |
2.0438 |
-0.4653 |
| H8 |
0.0299 |
1.5450 |
1.2078 |
|
0.0062 |
1.5476 |
1.2048 |
| H9 |
-1.6068 |
0.8109 |
-1.2806 |
|
-1.6142 |
0.7868 |
-1.2862 |
| H10 |
-2.2363 |
1.1497 |
0.3418 |
|
-2.2523 |
1.1204 |
0.3340 |
| H11 |
-1.8520 |
-1.4807 |
-0.5453 |
|
-1.8306 |
-1.5064 |
-0.5470 |
| H12 |
-1.5652 |
-1.0480 |
1.1627 |
|
-1.5540 |
-1.0666 |
1.1609 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5341 |
2.4226 |
2.3403 |
1.3845 |
1.2070 |
2.1673 |
2.1426 |
2.9300 |
3.3567 |
3.1729 |
2.9190 |
| C2 |
1.5341 |
|
1.5388 |
2.4005 |
2.3782 |
2.4762 |
1.0931 |
1.0989 |
2.1784 |
2.2203 |
3.3330 |
2.9159 |
| C3 |
2.4226 |
1.5388 |
|
1.5445 |
2.3984 |
3.5942 |
2.2323 |
2.2038 |
1.0963 |
1.0946 |
2.2262 |
2.2086 |
| C4 |
2.3403 |
2.4005 |
1.5445 |
|
1.4622 |
3.4881 |
3.3433 |
2.9205 |
2.1803 |
2.2030 |
1.0937 |
1.0985 |
| O5 |
1.3845 |
2.3782 |
2.3984 |
1.4622 |
| 2.2697 |
3.2227 |
2.9721 |
2.8955 |
3.3212 |
2.0709 |
2.0833 |
| O6 |
1.2070 |
2.4762 |
3.5942 |
3.4881 |
2.2697 |
| 2.7531 |
2.8993 |
3.9934 |
4.5162 |
4.2409 |
4.0019 |
| H7 |
2.1673 |
1.0931 |
2.2323 |
3.3433 |
3.2227 |
2.7531 |
| 1.7677 |
2.4371 |
2.8345 |
4.1441 |
3.9719 |
| H8 |
2.1426 |
1.0989 |
2.2038 |
2.9205 |
2.9721 |
2.8993 |
1.7677 |
| 3.0675 |
2.4580 |
3.9711 |
3.0447 |
| H9 |
2.9300 |
2.1784 |
1.0963 |
2.1803 |
2.8955 |
3.9934 |
2.4371 |
3.0675 |
| 1.7730 |
2.4191 |
3.0703 |
| H10 |
3.3567 |
2.2203 |
1.0946 |
2.2030 |
3.3212 |
4.5162 |
2.8345 |
2.4580 |
1.7730 |
| 2.8025 |
2.4401 |
| H11 |
3.1729 |
3.3330 |
2.2262 |
1.0937 |
2.0709 |
4.2409 |
4.1441 |
3.9711 |
2.4191 |
2.8025 |
| 1.7852 |
| H12 |
2.9190 |
2.9159 |
2.2086 |
1.0985 |
2.0833 |
4.0019 |
3.9719 |
3.0447 |
3.0703 |
2.4401 |
1.7852 |
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Maximum atom distance is 4.5162Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
104.072 |
|
C1 |
O5 |
C4 |
110.563 |
|
C2 |
C1 |
O5 |
109.037 |
|
C2 |
C1 |
O6 |
128.821 |
|
C2 |
C3 |
C4 |
102.255 |
|
C3 |
C4 |
O5 |
105.788 |
|
O5 |
C1 |
O6 |
122.141 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.035 |
|
C1 |
C2 |
H8 |
107.782 |
|
C2 |
C3 |
H9 |
110.391 |
|
C2 |
C3 |
H10 |
113.881 |
|
C3 |
C2 |
H7 |
114.974 |
|
C3 |
C2 |
H8 |
112.256 |
|
C3 |
C4 |
H11 |
114.003 |
|
C3 |
C4 |
H12 |
112.268 |
|
C4 |
C3 |
H9 |
110.146 |
|
C4 |
C3 |
H10 |
112.054 |
|
O5 |
C4 |
H11 |
107.365 |
|
O5 |
C4 |
H12 |
108.048 |
|
H7 |
C2 |
H8 |
107.497 |
|
H9 |
C3 |
H10 |
108.043 |
|
H11 |
C4 |
H12 |
109.047 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.