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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/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9033 |
-0.0019 |
0.0038 |
|
-0.9031 |
-0.0168 |
0.0013 |
| C2 |
-0.0142 |
1.2173 |
0.1601 |
|
-0.0064 |
1.2178 |
0.1569 |
| C3 |
-1.4180 |
0.6887 |
-0.2088 |
|
1.4070 |
0.7115 |
-0.2068 |
| C4 |
-1.3163 |
-0.8205 |
0.1247 |
|
1.3294 |
-0.7983 |
0.1305 |
| O5 |
0.1179 |
-1.1608 |
-0.0461 |
|
-0.0985 |
-1.1627 |
-0.0434 |
| O6 |
2.1308 |
-0.0375 |
-0.0653 |
|
-2.1297 |
-0.0729 |
-0.0711 |
| H7 |
0.3421 |
2.0351 |
-0.4707 |
|
-0.3744 |
2.0279 |
-0.4771 |
| H8 |
0.0408 |
1.5526 |
1.2042 |
|
-0.0698 |
1.5548 |
1.2000 |
| H9 |
-1.6064 |
0.8276 |
-1.2792 |
|
1.5960 |
0.8507 |
-1.2769 |
| H10 |
-2.2244 |
1.1760 |
0.3470 |
|
2.2037 |
1.2136 |
0.3500 |
| H11 |
-1.8800 |
-1.4663 |
-0.5515 |
|
1.9055 |
-1.4364 |
-0.5424 |
| H12 |
-1.5905 |
-1.0407 |
1.1630 |
|
1.6043 |
-1.0112 |
1.1701 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5338 |
2.4311 |
2.3689 |
1.4008 |
1.2300 |
2.1655 |
2.1451 |
2.9381 |
3.3597 |
3.1937 |
2.9397 |
| C2 |
1.5338 |
|
1.5447 |
2.4186 |
2.3906 |
2.4953 |
1.0926 |
1.0980 |
2.1814 |
2.2185 |
3.3450 |
2.9307 |
| C3 |
2.4311 |
1.5447 |
|
1.5489 |
2.4095 |
3.6252 |
2.2314 |
2.2070 |
1.0956 |
1.0940 |
2.2304 |
2.2141 |
| C4 |
2.3689 |
2.4186 |
1.5489 |
|
1.4839 |
3.5401 |
3.3555 |
2.9392 |
2.1843 |
2.2046 |
1.0918 |
1.0962 |
| O5 |
1.4008 |
2.3906 |
2.4095 |
1.4839 |
| 2.3052 |
3.2317 |
2.9886 |
2.9063 |
3.3319 |
2.0833 |
2.0964 |
| O6 |
1.2300 |
2.4953 |
3.6252 |
3.5401 |
2.3052 |
| 2.7676 |
2.9169 |
4.0235 |
4.5399 |
4.2854 |
4.0452 |
| H7 |
2.1655 |
1.0926 |
2.2314 |
3.3555 |
3.2317 |
2.7676 |
| 1.7689 |
2.4307 |
2.8273 |
4.1478 |
3.9830 |
| H8 |
2.1451 |
1.0980 |
2.2070 |
2.9392 |
2.9886 |
2.9169 |
1.7689 |
| 3.0669 |
2.4510 |
3.9857 |
3.0640 |
| H9 |
2.9381 |
2.1814 |
1.0956 |
2.1843 |
2.9063 |
4.0235 |
2.4307 |
3.0669 |
| 1.7742 |
2.4220 |
3.0748 |
| H10 |
3.3597 |
2.2185 |
1.0940 |
2.2046 |
3.3319 |
4.5399 |
2.8273 |
2.4510 |
1.7742 |
| 2.8121 |
2.4456 |
| H11 |
3.1937 |
3.3450 |
2.2304 |
1.0918 |
2.0833 |
4.2854 |
4.1478 |
3.9857 |
2.4220 |
2.8121 |
| 1.7900 |
| H12 |
2.9397 |
2.9307 |
2.2141 |
1.0962 |
2.0964 |
4.0452 |
3.9830 |
3.0640 |
3.0748 |
2.4456 |
1.7900 |
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Maximum atom distance is 4.5399Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
104.313 |
|
C1 |
O5 |
C4 |
110.372 |
|
C2 |
C1 |
O5 |
109.015 |
|
C2 |
C1 |
O6 |
128.733 |
|
C2 |
C3 |
C4 |
102.848 |
|
C3 |
C4 |
O5 |
105.192 |
|
O5 |
C1 |
O6 |
122.251 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.941 |
|
C1 |
C2 |
H8 |
108.044 |
|
C2 |
C3 |
H9 |
110.257 |
|
C2 |
C3 |
H10 |
113.334 |
|
C3 |
C2 |
H7 |
114.492 |
|
C3 |
C2 |
H8 |
112.155 |
|
C3 |
C4 |
H11 |
114.147 |
|
C3 |
C4 |
H12 |
112.535 |
|
C4 |
C3 |
H9 |
110.191 |
|
C4 |
C3 |
H10 |
111.899 |
|
O5 |
C4 |
H11 |
106.982 |
|
O5 |
C4 |
H12 |
107.742 |
|
H7 |
C2 |
H8 |
107.707 |
|
H9 |
C3 |
H10 |
108.250 |
|
H11 |
C4 |
H12 |
109.794 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.