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	hartrees
Energy at 0K	-306.315091
Energy at 298.15K
HF Energy	-305.996157
Nuclear repulsion energy	240.786150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3021	11.21
2	A	3159	3015	20.65
3	A	3145	3001	14.85
4	A	3092	2951	21.26
5	A	3081	2941	5.66
6	A	3075	2935	37.97
7	A	1843	1759	391.07
8	A	1545	1475	0.54
9	A	1517	1448	7.09
10	A	1485	1417	8.13
11	A	1415	1350	12.04
12	A	1364	1302	0.69
13	A	1324	1264	7.86
14	A	1277	1219	9.62
15	A	1231	1175	7.64
16	A	1213	1158	3.56
17	A	1169	1116	221.00
18	A	1109	1059	12.18
19	A	1063	1014	71.98
20	A	1016	970	26.80
21	A	946	902	4.91
22	A	907	866	10.85
23	A	884	844	25.73
24	A	808	771	5.87
25	A	683	652	4.24
26	A	642	613	4.47
27	A	533	509	3.80
28	A	493	470	2.84
29	A	214	205	2.75
30	A	151	144	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.886	-0.002	0.004
C2	-0.027	1.203	0.174
C3	-1.398	0.667	-0.229
C4	-1.270	-0.813	0.136
O5	0.125	-1.135	-0.050
O6	2.082	-0.028	-0.072
H7	0.338	2.036	-0.421
H8	0.005	1.499	1.225
H9	-1.546	0.775	-1.303
H10	-2.229	1.147	0.284
H11	-1.847	-1.481	-0.499
H12	-1.529	-0.998	1.180

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5215	2.3912	2.3078	1.3657	1.1990	2.1524	2.1258	2.8686	3.3317	3.1475	2.8648
C2	1.5215		1.5259	2.3691	2.3536	2.4548	1.0865	1.0923	2.1616	2.2048	3.3112	2.8483
C3	2.3912	1.5259		1.5296	2.3659	3.5524	2.2192	2.1847	1.0900	1.0880	2.2102	2.1851
C4	2.3078	2.3691	1.5296		1.4443	3.4499	3.3188	2.8562	2.1609	2.1871	1.0864	1.0916
O5	1.3657	2.3536	2.3659	1.4443		2.2487	3.1992	2.9285	2.8304	3.2954	2.0516	2.0660
O6	1.1990	2.4548	3.5524	3.4499	2.2487		2.7244	2.8857	3.9152	4.4824	4.2107	3.9433
H7	2.1524	1.0865	2.2192	3.3188	3.1992	2.7244		1.7629	2.4330	2.8061	4.1404	3.9055
H8	2.1258	1.0923	2.1847	2.8562	2.9285	2.8857	1.7629		3.0531	2.4489	3.9084	2.9306
H9	2.8686	2.1616	1.0900	2.1609	2.8304	3.9152	2.4330	3.0531		1.7673	2.4131	3.0515
H10	3.3317	2.2048	1.0880	2.1871	3.2954	4.4824	2.8061	2.4489	1.7673		2.7684	2.4281
H11	3.1475	3.3112	2.2102	1.0864	2.0516	4.2107	4.1404	3.9084	2.4131	2.7684		1.7759
H12	2.8648	2.8483	2.1851	1.0916	2.0660	3.9433	3.9055	2.9306	3.0515	2.4281	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.377	C1	C2	H7	110.121
C1	C2	H8	107.706	C1	O5	C4	110.397
C2	C1	O5	109.088	C2	C1	O6	128.535
C2	C3	C4	101.675	C2	C3	H9	110.338
C2	C3	H10	113.969	C3	C2	H7	115.282
C3	C2	H8	112.049	C3	C4	O5	105.379
C3	C4	H11	114.248	C3	C4	H12	111.856
C4	C3	H9	110.018	C4	C3	H10	112.242
O5	C1	O6	122.376	O5	C4	H11	107.484
O5	C4	H12	108.314	H7	C2	H8	108.017
H9	C3	H10	108.467	H11	C4	H12	109.249

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

using model chemistry: B2PLYP/TZVP

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	0.184
2	C	-0.221
3	C	-0.273
4	C	-0.090
5	O	-0.171
6	O	-0.276
7	H	0.159
8	H	0.150
9	H	0.141
10	H	0.139
11	H	0.135
12	H	0.123

	x	y	z	Total
	-4.489	1.652	0.436	4.803
CHELPG
AIM
ESP

	x	y	z
x	8.768	0.426	-0.100
y	0.426	7.109	0.027
z	-0.100	0.027	5.896

<r²>	140.174
(<r²>)^1/2	11.840

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

using model chemistry: B2PLYP/TZVP

States and conformations

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