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	hartrees
Energy at 0K	-305.947783
Energy at 298.15K
HF Energy	-304.813214
Nuclear repulsion energy	241.928311

Atom	x (Å)	y (Å)	z (Å)
C1	0.881	-0.005	0.005
C2	-0.027	1.201	0.180
C3	-1.394	0.663	-0.236
C4	-1.257	-0.814	0.137
O5	0.127	-1.125	-0.048
O6	2.068	-0.027	-0.076
H7	0.343	2.039	-0.403
H8	-0.004	1.481	1.235
H9	-1.531	0.765	-1.312
H10	-2.231	1.142	0.267
H11	-1.834	-1.485	-0.494
H12	-1.517	-0.994	1.183

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5192	2.3824	2.2902	1.3518	1.1900	2.1525	2.1224	2.8537	3.3265	3.1325	2.8492
C2	1.5192		1.5260	2.3612	2.3422	2.4419	1.0863	1.0924	2.1626	2.2061	3.3066	2.8363
C3	2.3824	1.5260		1.5296	2.3546	3.5331	2.2224	2.1827	1.0904	1.0878	2.2081	2.1847
C4	2.2902	2.3612	1.5296		1.4306	3.4238	3.3162	2.8367	2.1615	2.1888	1.0869	1.0922
O5	1.3518	2.3422	2.3546	1.4306		2.2304	3.1919	2.9083	2.8145	3.2859	2.0431	2.0577
O6	1.1900	2.4419	3.5331	3.4238	2.2304		2.7114	2.8789	3.8867	4.4680	4.1865	3.9210
H7	2.1525	1.0863	2.2224	3.3162	3.1919	2.7114		1.7649	2.4417	2.8072	4.1441	3.8960
H8	2.1224	1.0924	2.1827	2.8367	2.9083	2.8789	1.7649		3.0552	2.4518	3.8911	2.9022
H9	2.8537	2.1626	1.0904	2.1615	2.8145	3.8867	2.4417	3.0552		1.7684	2.4142	3.0533
H10	3.3265	2.2061	1.0878	2.1888	3.2859	4.4680	2.8072	2.4518	1.7684		2.7638	2.4311
H11	3.1325	3.3066	2.2081	1.0869	2.0431	4.1865	4.1441	3.8911	2.4142	2.7638		1.7753
H12	2.8492	2.8363	2.1847	1.0922	2.0577	3.9210	3.8960	2.9022	3.0533	2.4311	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	102.953	C1	C2	H7	110.301
C1	C2	H8	107.597	C1	O5	C4	110.758
C2	C1	O5	109.199	C2	C1	O6	128.250
C2	C3	C4	101.207	C2	C3	H9	110.385
C2	C3	H10	114.086	C3	C2	H7	115.564
C3	C2	H8	111.881	C3	C4	O5	105.339
C3	C4	H11	114.045	C3	C4	H12	111.799
C4	C3	H9	110.050	C4	C3	H10	112.400
O5	C1	O6	122.551	O5	C4	H11	107.712
O5	C4	H12	108.559	H7	C2	H8	108.213
H9	C3	H10	108.555	H11	C4	H12	109.122

All results from a given calculation for C₄H₆O₂ (γ–Butyrolactone)

using model chemistry: CCD/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H6O2 (γ–Butyrolactone)

using model chemistry: CCD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₆O₂ (γ–Butyrolactone)