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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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8790 |
-0.0088 |
0.0023 |
|
0.8790 |
0.0038 |
0.0047 |
| C2 |
-0.0194 |
1.1998 |
0.1646 |
|
-0.0370 |
1.1997 |
0.1622 |
| C3 |
-1.3952 |
0.6614 |
-0.2125 |
|
-1.4040 |
0.6409 |
-0.2175 |
| C4 |
-1.2478 |
-0.8215 |
0.1250 |
|
-1.2362 |
-0.8391 |
0.1233 |
| O5 |
0.1297 |
-1.1078 |
-0.0434 |
|
0.1457 |
-1.1059 |
-0.0409 |
| O6 |
2.0508 |
-0.0314 |
-0.0709 |
|
2.0512 |
-0.0021 |
-0.0654 |
| H7 |
0.3380 |
2.0182 |
-0.4397 |
|
0.3102 |
2.0220 |
-0.4428 |
| H8 |
0.0286 |
1.5047 |
1.2039 |
|
0.0038 |
1.5073 |
1.2010 |
| H9 |
-1.5717 |
0.7864 |
-1.2732 |
|
-1.5794 |
0.7613 |
-1.2789 |
| H10 |
-2.2102 |
1.1264 |
0.3221 |
|
-2.2270 |
1.0952 |
0.3141 |
| H11 |
-1.8064 |
-1.4749 |
-0.5258 |
|
-1.7836 |
-1.5017 |
-0.5277 |
| H12 |
-1.5222 |
-1.0327 |
1.1511 |
|
-1.5103 |
-1.0522 |
1.1491 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5146 |
2.3805 |
2.2801 |
1.3309 |
1.1744 |
2.1439 |
2.1113 |
2.8749 |
3.3067 |
3.1047 |
2.8519 |
| C2 |
1.5146 |
|
1.5248 |
2.3656 |
2.3217 |
2.4201 |
1.0782 |
1.0842 |
2.1559 |
2.1977 |
3.2900 |
2.8663 |
| C3 |
2.3805 |
1.5248 |
|
1.5279 |
2.3418 |
3.5178 |
2.2128 |
2.1782 |
1.0825 |
1.0800 |
2.1979 |
2.1784 |
| C4 |
2.2801 |
2.3656 |
1.5279 |
|
1.4170 |
3.3976 |
3.3011 |
2.8643 |
2.1553 |
2.1816 |
1.0782 |
1.0829 |
| O5 |
1.3309 |
2.3217 |
2.3418 |
1.4170 |
| 2.2023 |
3.1579 |
2.8968 |
2.8276 |
3.2559 |
2.0288 |
2.0399 |
| O6 |
1.1744 |
2.4201 |
3.5178 |
3.3976 |
2.2023 |
| 2.6964 |
2.8415 |
3.9035 |
4.4330 |
4.1435 |
3.9067 |
| H7 |
2.1439 |
1.0782 |
2.2128 |
3.3011 |
3.1579 |
2.6964 |
| 1.7495 |
2.4205 |
2.8052 |
4.0997 |
3.9114 |
| H8 |
2.1113 |
1.0842 |
2.1782 |
2.8643 |
2.8968 |
2.8415 |
1.7495 |
| 3.0353 |
2.4357 |
3.9035 |
2.9743 |
| H9 |
2.8749 |
2.1559 |
1.0825 |
2.1553 |
2.8276 |
3.9035 |
2.4205 |
3.0353 |
| 1.7517 |
2.3932 |
3.0313 |
| H10 |
3.3067 |
2.1977 |
1.0800 |
2.1816 |
3.2559 |
4.4330 |
2.8052 |
2.4357 |
1.7517 |
| 2.7657 |
2.4130 |
| H11 |
3.1047 |
3.2900 |
2.1979 |
1.0782 |
2.0288 |
4.1435 |
4.0997 |
3.9035 |
2.3932 |
2.7657 |
| 1.7573 |
| H12 |
2.8519 |
2.8663 |
2.1784 |
1.0829 |
2.0399 |
3.9067 |
3.9114 |
2.9743 |
3.0313 |
2.4130 |
1.7573 |
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Maximum atom distance is 4.4330Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.115 |
|
C1 |
O5 |
C4 |
112.108 |
|
C2 |
C1 |
O5 |
109.190 |
|
C2 |
C1 |
O6 |
127.871 |
|
C2 |
C3 |
C4 |
101.597 |
|
C3 |
C4 |
O5 |
105.285 |
|
O5 |
C1 |
O6 |
122.938 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.428 |
|
C1 |
C2 |
H8 |
107.513 |
|
C2 |
C3 |
H9 |
110.404 |
|
C2 |
C3 |
H10 |
113.981 |
|
C3 |
C2 |
H7 |
115.371 |
|
C3 |
C2 |
H8 |
112.102 |
|
C3 |
C4 |
H11 |
113.883 |
|
C3 |
C4 |
H12 |
111.972 |
|
C4 |
C3 |
H9 |
110.138 |
|
C4 |
C3 |
H10 |
112.419 |
|
O5 |
C4 |
H11 |
108.027 |
|
O5 |
C4 |
H12 |
108.631 |
|
H7 |
C2 |
H8 |
108.005 |
|
H9 |
C3 |
H10 |
108.196 |
|
H11 |
C4 |
H12 |
108.810 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.