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	hartrees
Energy at 0K	-306.133510
Energy at 298.15K
HF Energy	-306.133510
Nuclear repulsion energy	238.897624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3033	8.04
2	A	3070	3020	23.17
3	A	3060	3009	19.14
4	A	3013	2963	20.33
5	A	2998	2949	6.18
6	A	2981	2932	43.88
7	A	1837	1807	324.02
8	A	1501	1476	0.33
9	A	1474	1450	5.28
10	A	1443	1419	7.74
11	A	1361	1339	14.86
12	A	1313	1291	1.74
13	A	1271	1250	7.00
14	A	1228	1208	5.65
15	A	1189	1169	10.06
16	A	1166	1147	2.33
17	A	1132	1113	189.13
18	A	1068	1050	10.80
19	A	1037	1019	55.98
20	A	990	973	27.32
21	A	925	909	3.59
22	A	876	862	7.54
23	A	855	841	16.98
24	A	787	774	3.71
25	A	662	651	3.36
26	A	617	607	4.17
27	A	513	505	2.08
28	A	470	463	2.63
29	A	208	205	1.81
30	A	151	149	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.892	0.002	0.004
C2	-0.033	1.211	0.175
C3	-1.408	0.669	-0.229
C4	-1.273	-0.821	0.132
O5	0.126	-1.144	-0.045
O6	2.101	-0.027	-0.074
H7	0.333	2.059	-0.422
H8	-0.002	1.515	1.238
H9	-1.561	0.784	-1.316
H10	-2.253	1.151	0.288
H11	-1.855	-1.495	-0.515
H12	-1.546	-1.017	1.187

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5313	2.4060	2.3201	1.3798	1.2117	2.1731	2.1472	2.8924	3.3604	3.1714	2.8951
C2	1.5313		1.5321	2.3808	2.3710	2.4791	1.0999	1.1062	2.1768	2.2242	3.3345	2.8769
C3	2.4060	1.5321		1.5391	2.3829	3.5806	2.2362	2.2010	1.1035	1.1014	2.2286	2.2059
C4	2.3201	2.3808	1.5391		1.4477	3.4726	3.3439	2.8802	2.1801	2.2070	1.1010	1.1064
O5	1.3798	2.3710	2.3829	1.4477		2.2691	3.2322	2.9557	2.8597	3.3230	2.0664	2.0807
O6	1.2117	2.4791	3.5806	3.4726	2.2691		2.7558	2.9187	3.9503	4.5251	4.2427	3.9835
H7	2.1731	1.0999	2.2362	3.3439	3.2322	2.7558		1.7789	2.4519	2.8320	4.1747	3.9473
H8	2.1472	1.1062	2.2010	2.8802	2.9557	2.9187	1.7789		3.0800	2.4710	3.9458	2.9663
H9	2.8924	2.1768	1.1035	2.1801	2.8597	3.9503	2.4519	3.0800		1.7848	2.4331	3.0828
H10	3.3604	2.2242	1.1014	2.2070	3.3230	4.5251	2.8320	2.4710	1.7848		2.7935	2.4512
H11	3.1714	3.3345	2.2286	1.1010	2.0664	4.2427	4.1747	3.9458	2.4331	2.7935		1.7943
H12	2.8951	2.8769	2.2059	1.1064	2.0807	3.9835	3.9473	2.9663	3.0828	2.4512	1.7943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.514	C1	C2	H7	110.282
C1	C2	H8	107.913	C1	O5	C4	110.256
C2	C1	O5	108.956	C2	C1	O6	128.943
C2	C3	C4	101.647	C2	C3	H9	110.306
C2	C3	H10	114.261	C3	C2	H7	115.360
C3	C2	H8	112.064	C3	C4	O5	105.804
C3	C4	H11	114.132	C3	C4	H12	111.958
C4	C3	H9	110.085	C4	C3	H10	112.351
O5	C1	O6	122.099	O5	C4	H11	107.559
O5	C4	H12	108.368	H7	C2	H8	107.477
H9	C3	H10	108.086	H11	C4	H12	108.753

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.569
2	C	-0.414
3	C	-0.340
4	C	-0.086
5	O	-0.395
6	O	-0.423
7	H	0.198
8	H	0.196
9	H	0.180
10	H	0.171
11	H	0.177
12	H	0.167

	x	y	z	Total
	-4.034	1.398	0.377	4.286
CHELPG
AIM
ESP

	x	y	z
x	8.228	0.499	-0.120
y	0.499	6.546	0.033
z	-0.120	0.033	5.409

<r²>	141.298
(<r²>)^1/2	11.887

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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