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	hartrees
Energy at 0K	-306.577298
Energy at 298.15K
HF Energy	-306.577298
Nuclear repulsion energy	240.443301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3022	11.90
2	A	3116	3013	28.62
3	A	3105	3002	16.94
4	A	3057	2955	24.67
5	A	3046	2944	6.54
6	A	3036	2935	41.34
7	A	1871	1809	401.97
8	A	1528	1478	0.67
9	A	1502	1452	7.09
10	A	1468	1420	8.89
11	A	1395	1349	14.81
12	A	1345	1300	0.75
13	A	1305	1262	7.62
14	A	1260	1218	8.17
15	A	1218	1177	10.24
16	A	1198	1158	2.59
17	A	1158	1119	220.09
18	A	1097	1060	11.28
19	A	1056	1021	75.48
20	A	1007	974	20.57
21	A	933	902	4.39
22	A	895	866	9.64
23	A	874	845	19.76
24	A	802	775	4.68
25	A	681	659	4.59
26	A	640	619	4.89
27	A	535	517	3.29
28	A	489	473	3.19
29	A	207	200	2.31
30	A	151	146	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.891	-0.002	0.003
C2	-0.026	1.207	0.168
C3	-1.405	0.669	-0.220
C4	-1.270	-0.820	0.129
O5	0.128	-1.134	-0.046
O6	2.083	-0.029	-0.071
H7	0.337	2.037	-0.436
H8	0.017	1.516	1.218
H9	-1.570	0.790	-1.293
H10	-2.232	1.145	0.308
H11	-1.840	-1.483	-0.520
H12	-1.540	-1.024	1.171

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5260	2.4016	2.3136	1.3656	1.1951	2.1584	2.1320	2.8916	3.3408	3.1503	2.8835
C2	1.5260		1.5302	2.3790	2.3554	2.4559	1.0891	1.0952	2.1668	2.2119	3.3170	2.8763
C3	2.4016	1.5302		1.5357	2.3722	3.5600	2.2255	2.1919	1.0928	1.0906	2.2160	2.1944
C4	2.3136	2.3790	1.5357		1.4429	3.4509	3.3269	2.8807	2.1693	2.1955	1.0894	1.0946
O5	1.3656	2.3554	2.3722	1.4429		2.2461	3.2018	2.9379	2.8524	3.2994	2.0543	2.0673
O6	1.1951	2.4559	3.5600	3.4509	2.2461		2.7298	2.8841	3.9382	4.4882	4.2084	3.9569
H7	2.1584	1.0891	2.2255	3.3269	3.2018	2.7298		1.7634	2.4351	2.8197	4.1401	3.9336
H8	2.1320	1.0952	2.1919	2.8807	2.9379	2.8841	1.7634		3.0580	2.4544	3.9324	2.9790
H9	2.8916	2.1668	1.0928	2.1693	2.8524	3.9382	2.4351	3.0580		1.7683	2.4153	3.0590
H10	3.3408	2.2119	1.0906	2.1955	3.2994	4.4882	2.8197	2.4544	1.7683		2.7828	2.4343
H11	3.1503	3.3170	2.2160	1.0894	2.0543	4.2084	4.1401	3.9324	2.4153	2.7828		1.7777
H12	2.8835	2.8763	2.1944	1.0946	2.0673	3.9569	3.9336	2.9790	3.0590	2.4343	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.593	C1	C2	H7	110.128
C1	C2	H8	107.719	C1	O5	C4	110.906
C2	C1	O5	108.963	C2	C1	O6	128.574
C2	C3	C4	101.783	C2	C3	H9	110.285
C2	C3	H10	114.075	C3	C2	H7	115.315
C3	C2	H8	112.148	C3	C4	O5	105.543
C3	C4	H11	114.087	C3	C4	H12	111.996
C4	C3	H9	110.097	C4	C3	H10	112.328
O5	C1	O6	122.462	O5	C4	H11	107.621
O5	C4	H12	108.334	H7	C2	H8	107.674
H9	C3	H10	108.169	H11	C4	H12	108.977

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

using model chemistry: B3LYP/6-311G**

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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Number	Element	Mulliken
1	C	0.348
2	C	-0.289
3	C	-0.274
4	C	0.005
5	O	-0.298
6	O	-0.307
7	H	0.152
8	H	0.150
9	H	0.135
10	H	0.129
11	H	0.129
12	H	0.122

	x	y	z	Total
	-4.251	1.502	0.397	4.526
CHELPG
AIM
ESP

	x	y	z
x	8.285	0.448	-0.083
y	0.448	6.740	0.016
z	-0.083	0.016	5.584

<r²>	140.322
(<r²>)^1/2	11.846

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

using model chemistry: B3LYP/6-311G**

States and conformations

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