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	hartrees
Energy at 0K	-306.141241
Energy at 298.15K
HF Energy	-306.141241
Nuclear repulsion energy	238.933417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3044	6.94
2	A	3072	3030	18.94
3	A	3057	3015	20.42
4	A	3013	2971	19.30
5	A	3000	2959	5.71
6	A	2976	2935	43.73
7	A	1837	1812	324.27
8	A	1485	1464	0.37
9	A	1458	1438	5.24
10	A	1425	1405	7.61
11	A	1352	1334	15.78
12	A	1303	1285	2.04
13	A	1261	1244	8.14
14	A	1220	1204	5.45
15	A	1182	1165	12.47
16	A	1158	1142	2.11
17	A	1128	1113	185.64
18	A	1059	1045	11.25
19	A	1033	1019	55.67
20	A	986	973	25.78
21	A	921	908	3.27
22	A	872	860	7.75
23	A	852	840	16.34
24	A	785	774	3.60
25	A	662	653	3.39
26	A	616	608	4.20
27	A	511	504	2.04
28	A	470	464	2.61
29	A	208	205	1.81
30	A	152	149	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.892	0.002	0.003
C2	-0.032	1.211	0.174
C3	-1.408	0.670	-0.228
C4	-1.274	-0.820	0.132
O5	0.126	-1.145	-0.046
O6	2.101	-0.027	-0.073
H7	0.335	2.057	-0.422
H8	0.001	1.514	1.236
H9	-1.561	0.785	-1.314
H10	-2.252	1.151	0.289
H11	-1.858	-1.493	-0.514
H12	-1.547	-1.016	1.186

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5306	2.4057	2.3203	1.3799	1.2117	2.1710	2.1441	2.8921	3.3591	3.1722	2.8956
C2	1.5306		1.5317	2.3807	2.3707	2.4784	1.0988	1.1051	2.1756	2.2234	3.3337	2.8768
C3	2.4057	1.5317		1.5388	2.3829	3.5804	2.2360	2.2004	1.1025	1.1003	2.2273	2.2046
C4	2.3203	2.3807	1.5388		1.4481	3.4728	3.3429	2.8796	2.1792	2.2059	1.1005	1.1059
O5	1.3799	2.3707	2.3829	1.4481		2.2691	3.2305	2.9538	2.8595	3.3220	2.0678	2.0816
O6	1.2117	2.4784	3.5804	3.4728	2.2691		2.7538	2.9147	3.9507	4.5237	4.2440	3.9839
H7	2.1710	1.0988	2.2360	3.3429	3.2305	2.7538		1.7772	2.4514	2.8318	4.1733	3.9463
H8	2.1441	1.1051	2.2004	2.8796	2.9538	2.9147	1.7772		3.0784	2.4713	3.9444	2.9664
H9	2.8921	2.1756	1.1025	2.1792	2.8595	3.9507	2.4514	3.0784		1.7828	2.4315	3.0805
H10	3.3591	2.2234	1.1003	2.2059	3.3220	4.5237	2.8318	2.4713	1.7828		2.7907	2.4488
H11	3.1722	3.3337	2.2273	1.1005	2.0678	4.2440	4.1733	3.9444	2.4315	2.7907		1.7928
H12	2.8956	2.8768	2.2046	1.1059	2.0816	3.9839	3.9463	2.9664	3.0805	2.4488	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.547	C1	C2	H7	110.228
C1	C2	H8	107.778	C1	O5	C4	110.239
C2	C1	O5	108.967	C2	C1	O6	128.940
C2	C3	C4	101.668	C2	C3	H9	110.296
C2	C3	H10	114.295	C3	C2	H7	115.437
C3	C2	H8	112.115	C3	C4	O5	105.797
C3	C4	H11	114.078	C3	C4	H12	111.899
C4	C3	H9	110.084	C4	C3	H10	112.340
O5	C1	O6	122.090	O5	C4	H11	107.679
O5	C4	H12	108.441	H7	C2	H8	107.486
H9	C3	H10	108.056	H11	C4	H12	108.698

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	0.556
2	C	-0.325
3	C	-0.267
4	C	-0.002
5	O	-0.405
6	O	-0.423
7	H	0.159
8	H	0.160
9	H	0.144
10	H	0.131
11	H	0.138
12	H	0.131

	x	y	z	Total
	-4.034	1.404	0.377	4.288
CHELPG
AIM
ESP

	x	y	z
x	8.296	0.500	-0.117
y	0.500	6.605	0.031
z	-0.117	0.031	5.461

<r²>	141.261
(<r²>)^1/2	11.885

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)