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	hartrees
Energy at 0K	-306.246128
Energy at 298.15K
HF Energy	-306.246128
Nuclear repulsion energy	239.588891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3043	6.93
2	A	3049	3028	20.39
3	A	3038	3017	19.27
4	A	2996	2975	20.74
5	A	2983	2962	5.48
6	A	2962	2942	40.82
7	A	1807	1795	357.71
8	A	1471	1461	0.76
9	A	1445	1435	6.23
10	A	1411	1401	8.39
11	A	1342	1332	13.04
12	A	1295	1286	0.83
13	A	1255	1246	6.40
14	A	1217	1209	5.09
15	A	1176	1168	9.08
16	A	1154	1146	2.59
17	A	1117	1109	184.37
18	A	1055	1048	11.39
19	A	1023	1016	58.46
20	A	981	975	31.91
21	A	918	912	3.73
22	A	866	860	7.32
23	A	845	839	22.61
24	A	781	776	3.49
25	A	662	658	3.07
26	A	617	613	3.97
27	A	514	510	2.07
28	A	473	470	2.30
29	A	200	199	1.47
30	A	146	145	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.891	0.002	0.003
C2	-0.029	1.207	0.167
C3	-1.406	0.670	-0.219
C4	-1.273	-0.818	0.129
O5	0.127	-1.142	-0.046
O6	2.094	-0.028	-0.070
H7	0.335	2.044	-0.438
H8	0.016	1.518	1.223
H9	-1.575	0.792	-1.298
H10	-2.239	1.148	0.312
H11	-1.851	-1.483	-0.525
H12	-1.547	-1.024	1.176

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5249	2.4032	2.3182	1.3762	1.2051	2.1619	2.1340	2.8985	3.3475	3.1626	2.8937
C2	1.5249		1.5285	2.3776	2.3633	2.4667	1.0952	1.1016	2.1707	2.2158	3.3219	2.8811
C3	2.4032	1.5285		1.5345	2.3798	3.5721	2.2292	2.1963	1.0989	1.0967	2.2194	2.1994
C4	2.3182	2.3776	1.5345		1.4478	3.4645	3.3320	2.8846	2.1730	2.1979	1.0966	1.1019
O5	1.3762	2.3633	2.3798	1.4478		2.2605	3.2162	2.9495	2.8642	3.3115	2.0633	2.0763
O6	1.2051	2.4667	3.5721	3.4645	2.2605		2.7418	2.8946	3.9548	4.5054	4.2290	3.9752
H7	2.1619	1.0952	2.2292	3.3320	3.2162	2.7418		1.7712	2.4407	2.8271	4.1503	3.9449
H8	2.1340	1.1016	2.1963	2.8846	2.9495	2.8946	1.7712		3.0686	2.4604	3.9432	2.9850
H9	2.8985	2.1707	1.0989	2.1730	2.8642	3.9548	2.4407	3.0686		1.7771	2.4186	3.0697
H10	3.3475	2.2158	1.0967	2.1979	3.3115	4.5054	2.8271	2.4604	1.7771		2.7874	2.4378
H11	3.1626	3.3219	2.2194	1.0966	2.0633	4.2290	4.1503	3.9432	2.4186	2.7874		1.7880
H12	2.8937	2.8811	2.1994	1.1019	2.0763	3.9752	3.9449	2.9850	3.0697	2.4378	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.825	C1	C2	H7	110.120
C1	C2	H8	107.587	C1	O5	C4	110.323
C2	C1	O5	108.997	C2	C1	O6	128.878
C2	C3	C4	101.837	C2	C3	H9	110.350
C2	C3	H10	114.135	C3	C2	H7	115.354
C3	C2	H8	112.233	C3	C4	O5	105.837
C3	C4	H11	114.001	C3	C4	H12	112.036
C4	C3	H9	110.117	C4	C3	H10	112.233
O5	C1	O6	122.123	O5	C4	H11	107.572
O5	C4	H12	108.282	H7	C2	H8	107.461
H9	C3	H10	108.077	H11	C4	H12	108.840

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.208
2	C	-0.201
3	C	-0.186
4	C	0.013
5	O	-0.161
6	O	-0.245
7	H	0.109
8	H	0.111
9	H	0.098
10	H	0.092
11	H	0.087
12	H	0.076

	x	y	z	Total
	-4.121	1.398	0.367	4.367
CHELPG
AIM
ESP

	x	y	z
x	9.164	0.417	-0.082
y	0.417	7.573	0.016
z	-0.082	0.016	6.138

<r²>	141.094
(<r²>)^1/2	11.878

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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