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	hartrees
Energy at 0K	-306.246133
Energy at 298.15K
HF Energy	-306.246133
Nuclear repulsion energy	239.585694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3042	6.98
2	A	3048	3027	20.62
3	A	3037	3016	18.92
4	A	2995	2974	20.79
5	A	2982	2962	5.54
6	A	2962	2941	40.75
7	A	1807	1794	357.53
8	A	1471	1461	0.77
9	A	1445	1435	6.24
10	A	1411	1401	8.38
11	A	1343	1333	12.99
12	A	1294	1285	0.89
13	A	1254	1246	6.31
14	A	1218	1209	5.24
15	A	1175	1167	8.80
16	A	1154	1146	2.55
17	A	1117	1109	184.55
18	A	1055	1048	11.37
19	A	1023	1016	59.00
20	A	981	974	31.27
21	A	918	912	3.95
22	A	865	859	7.36
23	A	845	840	22.73
24	A	781	776	3.49
25	A	663	658	3.07
26	A	617	613	3.95
27	A	515	512	2.06
28	A	473	470	2.32
29	A	203	201	1.50
30	A	147	146	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.891	0.002	0.003
C2	-0.029	1.207	0.167
C3	-1.407	0.670	-0.219
C4	-1.274	-0.818	0.129
O5	0.127	-1.142	-0.047
O6	2.094	-0.028	-0.070
H7	0.335	2.043	-0.439
H8	0.017	1.519	1.222
H9	-1.577	0.792	-1.298
H10	-2.239	1.147	0.313
H11	-1.851	-1.483	-0.525
H12	-1.547	-1.024	1.177

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5249	2.4033	2.3184	1.3762	1.2051	2.1619	2.1341	2.8995	3.3473	3.1627	2.8935
C2	1.5249		1.5284	2.3777	2.3632	2.4667	1.0953	1.1016	2.1709	2.2157	3.3219	2.8812
C3	2.4033	1.5284		1.5343	2.3797	3.5724	2.2290	2.1964	1.0989	1.0967	2.2195	2.1994
C4	2.3184	2.3777	1.5343		1.4479	3.4647	3.3319	2.8854	2.1730	2.1976	1.0966	1.1019
O5	1.3762	2.3632	2.3797	1.4479		2.2605	3.2159	2.9500	2.8648	3.3112	2.0633	2.0761
O6	1.2051	2.4667	3.5724	3.4647	2.2605		2.7422	2.8944	3.9561	4.5053	4.2292	3.9748
H7	2.1619	1.0953	2.2290	3.3319	3.2159	2.7422		1.7711	2.4406	2.8272	4.1500	3.9449
H8	2.1341	1.1016	2.1964	2.8854	2.9500	2.8944	1.7711		3.0687	2.4602	3.9439	2.9860
H9	2.8995	2.1709	1.0989	2.1730	2.8648	3.9561	2.4406	3.0687		1.7770	2.4187	3.0696
H10	3.3473	2.2157	1.0967	2.1976	3.3112	4.5053	2.8272	2.4602	1.7770		2.7875	2.4373
H11	3.1627	3.3219	2.2195	1.0966	2.0633	4.2292	4.1500	3.9439	2.4187	2.7875		1.7881
H12	2.8935	2.8812	2.1994	1.1019	2.0761	3.9748	3.9449	2.9860	3.0696	2.4373	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.835	C1	C2	H7	110.119
C1	C2	H8	107.595	C1	O5	C4	110.331
C2	C1	O5	108.991	C2	C1	O6	128.884
C2	C3	C4	101.849	C2	C3	H9	110.371
C2	C3	H10	114.129	C3	C2	H7	115.340
C3	C2	H8	112.245	C3	C4	O5	105.833
C3	C4	H11	114.018	C3	C4	H12	112.040
C4	C3	H9	110.125	C4	C3	H10	112.210
O5	C1	O6	122.123	O5	C4	H11	107.564
O5	C4	H12	108.258	H7	C2	H8	107.449
H9	C3	H10	108.066	H11	C4	H12	108.851

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

using model chemistry: PBEPBEultrafine/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	-0.162
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	9.163	0.417	-0.081
y	0.417	7.573	0.016
z	-0.081	0.016	6.138

<r²>	141.101
(<r²>)^1/2	11.879

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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