|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H6O2 (γ–Butyrolactone)
1A C1
1910171554
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 INChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N
wB97X-D/aug-cc-pVQZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8822 |
-0.0027 |
0.0025 |
|
-0.8821 |
-0.0176 |
0.0001 |
| C2 |
-0.0269 |
1.2019 |
0.1636 |
|
0.0062 |
1.2026 |
0.1604 |
| C3 |
-1.3998 |
0.6629 |
-0.2140 |
|
1.3890 |
0.6858 |
-0.2119 |
| C4 |
-1.2562 |
-0.8195 |
0.1279 |
|
1.2695 |
-0.7978 |
0.1336 |
| O5 |
0.1288 |
-1.1232 |
-0.0479 |
|
-0.1097 |
-1.1253 |
-0.0453 |
| O6 |
2.0710 |
-0.0278 |
-0.0681 |
|
-2.0701 |
-0.0630 |
-0.0737 |
| H7 |
0.3316 |
2.0255 |
-0.4460 |
|
-0.3644 |
2.0185 |
-0.4523 |
| H8 |
0.0225 |
1.5123 |
1.2088 |
|
-0.0513 |
1.5149 |
1.2047 |
| H9 |
-1.5755 |
0.7870 |
-1.2817 |
|
1.5656 |
0.8102 |
-1.2794 |
| H10 |
-2.2214 |
1.1303 |
0.3224 |
|
2.2011 |
1.1684 |
0.3255 |
| H11 |
-1.8277 |
-1.4771 |
-0.5214 |
|
1.8538 |
-1.4474 |
-0.5124 |
| H12 |
-1.5243 |
-1.0257 |
1.1660 |
|
1.5381 |
-0.9968 |
1.1730 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5177 |
2.3869 |
2.2925 |
1.3511 |
1.1912 |
2.1490 |
2.1189 |
2.8833 |
3.3194 |
3.1292 |
2.8621 |
| C2 |
1.5177 |
|
1.5225 |
2.3661 |
2.3398 |
2.4428 |
1.0855 |
1.0915 |
2.1585 |
2.2014 |
3.2998 |
2.8652 |
| C3 |
2.3869 |
1.5225 |
|
1.5280 |
2.3567 |
3.5419 |
2.2154 |
2.1837 |
1.0892 |
1.0868 |
2.2039 |
2.1843 |
| C4 |
2.2925 |
2.3661 |
1.5280 |
|
1.4288 |
3.4257 |
3.3082 |
2.8706 |
2.1610 |
2.1842 |
1.0866 |
1.0918 |
| O5 |
1.3511 |
2.3398 |
2.3567 |
1.4288 |
| 2.2298 |
3.1802 |
2.9217 |
2.8418 |
3.2770 |
2.0439 |
2.0533 |
| O6 |
1.1912 |
2.4428 |
3.5419 |
3.4257 |
2.2298 |
| 2.7175 |
2.8634 |
3.9287 |
4.4630 |
4.1840 |
3.9300 |
| H7 |
2.1490 |
1.0855 |
2.2154 |
3.3082 |
3.1802 |
2.7175 |
| 1.7599 |
2.4226 |
2.8123 |
4.1154 |
3.9183 |
| H8 |
2.1189 |
1.0915 |
2.1837 |
2.8706 |
2.9217 |
2.8634 |
1.7599 |
| 3.0466 |
2.4426 |
3.9183 |
2.9725 |
| H9 |
2.8833 |
2.1585 |
1.0892 |
2.1610 |
2.8418 |
3.9287 |
2.4226 |
3.0466 |
| 1.7629 |
2.4016 |
3.0463 |
| H10 |
3.3194 |
2.2014 |
1.0868 |
2.1842 |
3.2770 |
4.4630 |
2.8123 |
2.4426 |
1.7629 |
| 2.7687 |
2.4178 |
| H11 |
3.1292 |
3.2998 |
2.2039 |
1.0866 |
2.0439 |
4.1840 |
4.1154 |
3.9183 |
2.4016 |
2.7687 |
| 1.7729 |
| H12 |
2.8621 |
2.8652 |
2.1843 |
1.0918 |
2.0533 |
3.9300 |
3.9183 |
2.9725 |
3.0463 |
2.4178 |
1.7729 |
|
Maximum atom distance is 4.4630Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.464 |
|
C1 |
O5 |
C4 |
111.080 |
|
C2 |
C1 |
O5 |
109.156 |
|
C2 |
C1 |
O6 |
128.379 |
|
C2 |
C3 |
C4 |
101.728 |
|
C3 |
C4 |
O5 |
105.648 |
|
O5 |
C1 |
O6 |
122.464 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.171 |
|
C1 |
C2 |
H8 |
107.474 |
|
C2 |
C3 |
H9 |
110.379 |
|
C2 |
C3 |
H10 |
114.020 |
|
C3 |
C2 |
H7 |
115.287 |
|
C3 |
C2 |
H8 |
112.266 |
|
C3 |
C4 |
H11 |
113.830 |
|
C3 |
C4 |
H12 |
111.896 |
|
C4 |
C3 |
H9 |
110.187 |
|
C4 |
C3 |
H10 |
112.200 |
|
O5 |
C4 |
H11 |
107.915 |
|
O5 |
C4 |
H12 |
108.355 |
|
H7 |
C2 |
H8 |
107.879 |
|
H9 |
C3 |
H10 |
108.224 |
|
H11 |
C4 |
H12 |
108.949 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.