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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
B2PLYP=FULL/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9010 |
-0.0024 |
0.0033 |
|
-0.9009 |
-0.0161 |
0.0008 |
| C2 |
-0.0089 |
1.2135 |
0.1646 |
|
-0.0101 |
1.2138 |
0.1623 |
| C3 |
-1.4089 |
0.6903 |
-0.2124 |
|
1.3988 |
0.7114 |
-0.2098 |
| C4 |
-1.3221 |
-0.8145 |
0.1235 |
|
1.3340 |
-0.7939 |
0.1289 |
| O5 |
0.1138 |
-1.1614 |
-0.0416 |
|
-0.0959 |
-1.1631 |
-0.0396 |
| O6 |
2.1281 |
-0.0417 |
-0.0681 |
|
-2.1271 |
-0.0744 |
-0.0739 |
| H7 |
0.3479 |
2.0328 |
-0.4617 |
|
-0.3776 |
2.0263 |
-0.4667 |
| H8 |
0.0374 |
1.5470 |
1.2086 |
|
-0.0645 |
1.5486 |
1.2054 |
| H9 |
-1.5888 |
0.8273 |
-1.2831 |
|
1.5796 |
0.8491 |
-1.2803 |
| H10 |
-2.2162 |
1.1847 |
0.3328 |
|
2.1969 |
1.2191 |
0.3367 |
| H11 |
-1.8823 |
-1.4584 |
-0.5525 |
|
1.9059 |
-1.4305 |
-0.5443 |
| H12 |
-1.6002 |
-1.0309 |
1.1585 |
|
1.6125 |
-1.0041 |
1.1650 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5272 |
2.4212 |
2.3698 |
1.4018 |
1.2299 |
2.1596 |
2.1445 |
2.9228 |
3.3518 |
3.1899 |
2.9408 |
| C2 |
1.5272 |
|
1.5414 |
2.4164 |
2.3870 |
2.4893 |
1.0912 |
1.0969 |
2.1775 |
2.2139 |
3.3411 |
2.9253 |
| C3 |
2.4212 |
1.5414 |
|
1.5443 |
2.4035 |
3.6149 |
2.2250 |
2.2011 |
1.0943 |
1.0924 |
2.2264 |
2.2087 |
| C4 |
2.3698 |
2.4164 |
1.5443 |
|
1.4864 |
3.5409 |
3.3523 |
2.9329 |
2.1784 |
2.2000 |
1.0888 |
1.0933 |
| O5 |
1.4018 |
2.3870 |
2.4035 |
1.4864 |
| 2.3048 |
3.2302 |
2.9840 |
2.8975 |
3.3277 |
2.0818 |
2.0964 |
| O6 |
1.2299 |
2.4893 |
3.6149 |
3.5409 |
2.3048 |
| 2.7618 |
2.9197 |
4.0059 |
4.5319 |
4.2808 |
4.0476 |
| H7 |
2.1596 |
1.0912 |
2.2250 |
3.3523 |
3.2302 |
2.7618 |
| 1.7669 |
2.4246 |
2.8152 |
4.1437 |
3.9757 |
| H8 |
2.1445 |
1.0969 |
2.2011 |
2.9329 |
2.9840 |
2.9197 |
1.7669 |
| 3.0612 |
2.4448 |
3.9774 |
3.0545 |
| H9 |
2.9228 |
2.1775 |
1.0943 |
2.1784 |
2.8975 |
4.0059 |
2.4246 |
3.0612 |
| 1.7699 |
2.4176 |
3.0683 |
| H10 |
3.3518 |
2.2139 |
1.0924 |
2.2000 |
3.3277 |
4.5319 |
2.8152 |
2.4448 |
1.7699 |
| 2.8074 |
2.4434 |
| H11 |
3.1899 |
3.3411 |
2.2264 |
1.0888 |
2.0818 |
4.2808 |
4.1437 |
3.9774 |
2.4176 |
2.8074 |
| 1.7860 |
| H12 |
2.9408 |
2.9253 |
2.2087 |
1.0933 |
2.0964 |
4.0476 |
3.9757 |
3.0545 |
3.0683 |
2.4434 |
1.7860 |
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Maximum atom distance is 4.5319Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
104.186 |
|
C1 |
O5 |
C4 |
110.238 |
|
C2 |
C1 |
O5 |
109.093 |
|
C2 |
C1 |
O6 |
128.761 |
|
C2 |
C3 |
C4 |
103.089 |
|
C3 |
C4 |
O5 |
104.927 |
|
O5 |
C1 |
O6 |
122.142 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.018 |
|
C1 |
C2 |
H8 |
108.508 |
|
C2 |
C3 |
H9 |
110.251 |
|
C2 |
C3 |
H10 |
113.298 |
|
C3 |
C2 |
H7 |
114.294 |
|
C3 |
C2 |
H8 |
111.983 |
|
C3 |
C4 |
H11 |
114.350 |
|
C3 |
C4 |
H12 |
112.615 |
|
C4 |
C3 |
H9 |
110.126 |
|
C4 |
C3 |
H10 |
111.960 |
|
O5 |
C4 |
H11 |
106.857 |
|
O5 |
C4 |
H12 |
107.738 |
|
H7 |
C2 |
H8 |
107.709 |
|
H9 |
C3 |
H10 |
108.070 |
|
H11 |
C4 |
H12 |
109.865 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.