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	hartrees
Energy at 0K	-306.229761
Energy at 298.15K
HF Energy	-306.229761
Nuclear repulsion energy	241.770022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3030	7.22
2	A	3145	3018	24.08
3	A	3137	3009	15.08
4	A	3082	2957	20.96
5	A	3072	2947	4.89
6	A	3058	2933	40.56
7	A	1910	1832	419.45
8	A	1525	1463	1.56
9	A	1494	1433	9.64
10	A	1458	1399	10.63
11	A	1403	1346	21.20
12	A	1347	1292	1.71
13	A	1308	1255	16.07
14	A	1267	1215	11.22
15	A	1226	1177	30.62
16	A	1201	1152	2.45
17	A	1190	1142	199.39
18	A	1103	1058	58.32
19	A	1091	1046	28.59
20	A	1022	981	15.87
21	A	955	916	3.11
22	A	903	866	11.03
23	A	887	851	11.85
24	A	819	786	4.46
25	A	692	663	5.08
26	A	642	616	4.53
27	A	534	512	2.69
28	A	497	476	3.68
29	A	215	206	2.32
30	A	154	147	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-0.002	0.003
C2	-0.029	1.199	0.173
C3	-1.395	0.663	-0.227
C4	-1.258	-0.814	0.134
O5	0.126	-1.126	-0.048
O6	2.072	-0.027	-0.073
H7	0.340	2.038	-0.416
H8	0.006	1.491	1.229
H9	-1.543	0.773	-1.305
H10	-2.232	1.141	0.283
H11	-1.837	-1.483	-0.503
H12	-1.523	-1.003	1.180

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5171	2.3833	2.2925	1.3561	1.1923	2.1517	2.1221	2.8626	3.3292	3.1374	2.8585
C2	1.5171		1.5208	2.3583	2.3406	2.4450	1.0895	1.0959	2.1586	2.2062	3.3043	2.8447
C3	2.3833	1.5208		1.5264	2.3547	3.5381	2.2213	2.1835	1.0936	1.0910	2.2085	2.1847
C4	2.2925	2.3583	1.5264		1.4298	3.4275	3.3144	2.8478	2.1612	2.1894	1.0902	1.0958
O5	1.3561	2.3406	2.3547	1.4298		2.2353	3.1924	2.9151	2.8237	3.2877	2.0458	2.0590
O6	1.1923	2.4450	3.5381	3.4275	2.2353		2.7170	2.8761	3.9024	4.4738	4.1932	3.9296
H7	2.1517	1.0895	2.2213	3.3144	3.1924	2.7170		1.7649	2.4362	2.8117	4.1403	3.9066
H8	2.1221	1.0959	2.1835	2.8478	2.9151	2.8761	1.7649		3.0554	2.4539	3.9041	2.9258
H9	2.8626	2.1586	1.0936	2.1612	2.8237	3.9024	2.4362	3.0554		1.7701	2.4130	3.0550
H10	3.3292	2.2062	1.0910	2.1894	3.2877	4.4738	2.8117	2.4539	1.7701		2.7681	2.4302
H11	3.1374	3.3043	2.2085	1.0902	2.0458	4.1932	4.1403	3.9041	2.4130	2.7681		1.7780
H12	2.8585	2.8447	2.1847	1.0958	2.0590	3.9296	3.9066	2.9258	3.0550	2.4302	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.352	C1	C2	H7	110.201
C1	C2	H8	107.512	C1	O5	C4	110.730
C2	C1	O5	108.977	C2	C1	O6	128.554
C2	C3	C4	101.415	C2	C3	H9	110.245
C2	C3	H10	114.275	C3	C2	H7	115.647
C3	C2	H8	112.097	C3	C4	O5	105.554
C3	C4	H11	114.097	C3	C4	H12	111.800
C4	C3	H9	110.060	C4	C3	H10	112.475
O5	C1	O6	122.467	O5	C4	H11	107.788
O5	C4	H12	108.507	H7	C2	H8	107.725
H9	C3	H10	108.242	H11	C4	H12	108.846

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

using model chemistry: PBE1PBE/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	0.379
2	C	-0.346
3	C	-0.321
4	C	-0.021
5	O	-0.293
6	O	-0.322
7	H	0.170
8	H	0.170
9	H	0.156
10	H	0.147
11	H	0.143
12	H	0.137

	x	y	z	Total
	-4.254	1.491	0.411	4.527
CHELPG
AIM
ESP

	x	y	z
x	8.175	0.437	-0.082
y	0.437	6.654	0.015
z	-0.082	0.015	5.552

<r²>	138.743
(<r²>)^1/2	11.779

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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