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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
MP3/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8809 |
-0.0034 |
0.0054 |
|
-0.8807 |
-0.0183 |
0.0028 |
| C2 |
-0.0284 |
1.2030 |
0.1784 |
|
0.0076 |
1.2038 |
0.1755 |
| C3 |
-1.3941 |
0.6622 |
-0.2366 |
|
1.3835 |
0.6850 |
-0.2342 |
| C4 |
-1.2574 |
-0.8142 |
0.1409 |
|
1.2706 |
-0.7925 |
0.1466 |
| O5 |
0.1281 |
-1.1296 |
-0.0525 |
|
-0.1089 |
-1.1317 |
-0.0501 |
| O6 |
2.0683 |
-0.0254 |
-0.0736 |
|
-2.0674 |
-0.0605 |
-0.0796 |
| H7 |
0.3404 |
2.0374 |
-0.4105 |
|
-0.3735 |
2.0303 |
-0.4165 |
| H8 |
-0.0070 |
1.4873 |
1.2323 |
|
-0.0218 |
1.4901 |
1.2286 |
| H9 |
-1.5289 |
0.7593 |
-1.3137 |
|
1.5198 |
0.7819 |
-1.3111 |
| H10 |
-2.2308 |
1.1410 |
0.2664 |
|
2.2105 |
1.1792 |
0.2702 |
| H11 |
-1.8392 |
-1.4869 |
-0.4826 |
|
1.8655 |
-1.4568 |
-0.4736 |
| H12 |
-1.5113 |
-0.9833 |
1.1891 |
|
1.5241 |
-0.9548 |
1.1959 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5206 |
2.3827 |
2.2909 |
1.3558 |
1.1903 |
2.1517 |
2.1250 |
2.8511 |
3.3258 |
3.1365 |
2.8432 |
| C2 |
1.5206 |
|
1.5264 |
2.3624 |
2.3493 |
2.4431 |
1.0858 |
1.0918 |
2.1621 |
2.2050 |
3.3093 |
2.8285 |
| C3 |
2.3827 |
1.5264 |
|
1.5300 |
2.3583 |
3.5338 |
2.2204 |
2.1823 |
1.0898 |
1.0874 |
2.2085 |
2.1804 |
| C4 |
2.2909 |
2.3624 |
1.5300 |
|
1.4341 |
3.4248 |
3.3149 |
2.8375 |
2.1600 |
2.1877 |
1.0862 |
1.0917 |
| O5 |
1.3558 |
2.3493 |
2.3583 |
1.4341 |
| 2.2325 |
3.1942 |
2.9184 |
2.8115 |
3.2897 |
2.0453 |
2.0617 |
| O6 |
1.1903 |
2.4431 |
3.5338 |
3.4248 |
2.2325 |
| 2.7119 |
2.8810 |
3.8851 |
4.4676 |
4.1919 |
3.9148 |
| H7 |
2.1517 |
1.0858 |
2.2204 |
3.3149 |
3.1942 |
2.7119 |
| 1.7669 |
2.4379 |
2.8059 |
4.1445 |
3.8874 |
| H8 |
2.1250 |
1.0918 |
2.1823 |
2.8375 |
2.9184 |
2.8810 |
1.7669 |
| 3.0542 |
2.4491 |
3.8915 |
2.8929 |
| H9 |
2.8511 |
2.1621 |
1.0898 |
2.1600 |
2.8115 |
3.8851 |
2.4379 |
3.0542 |
| 1.7707 |
2.4151 |
3.0498 |
| H10 |
3.3258 |
2.2050 |
1.0874 |
2.1877 |
3.2897 |
4.4676 |
2.8059 |
2.4491 |
1.7707 |
| 2.7606 |
2.4253 |
| H11 |
3.1365 |
3.3093 |
2.2085 |
1.0862 |
2.0453 |
4.1919 |
4.1445 |
3.8915 |
2.4151 |
2.7606 |
| 1.7764 |
| H12 |
2.8432 |
2.8285 |
2.1804 |
1.0917 |
2.0617 |
3.9148 |
3.8874 |
2.8929 |
3.0498 |
2.4253 |
1.7764 |
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Maximum atom distance is 4.4676Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
102.883 |
|
C1 |
O5 |
C4 |
110.362 |
|
C2 |
C1 |
O5 |
109.383 |
|
C2 |
C1 |
O6 |
128.224 |
|
C2 |
C3 |
C4 |
101.239 |
|
C3 |
C4 |
O5 |
105.383 |
|
O5 |
C1 |
O6 |
122.393 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.171 |
|
C1 |
C2 |
H8 |
107.736 |
|
C2 |
C3 |
H9 |
110.351 |
|
C2 |
C3 |
H10 |
113.993 |
|
C3 |
C2 |
H7 |
115.389 |
|
C3 |
C2 |
H8 |
111.857 |
|
C3 |
C4 |
H11 |
114.089 |
|
C3 |
C4 |
H12 |
111.447 |
|
C4 |
C3 |
H9 |
109.934 |
|
C4 |
C3 |
H10 |
112.305 |
|
O5 |
C4 |
H11 |
107.687 |
|
O5 |
C4 |
H12 |
108.669 |
|
H7 |
C2 |
H8 |
108.469 |
|
H9 |
C3 |
H10 |
108.831 |
|
H11 |
C4 |
H12 |
109.309 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.