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	hartrees
Energy at 0K	-306.251559
Energy at 298.15K
HF Energy	-306.251559
Nuclear repulsion energy	239.533480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3027	6.31
2	A	3048	3014	19.30
3	A	3038	3004	16.42
4	A	2993	2960	19.91
5	A	2981	2948	5.12
6	A	2963	2930	38.89
7	A	1792	1771	392.26
8	A	1469	1453	0.93
9	A	1445	1429	6.52
10	A	1410	1395	8.60
11	A	1341	1326	13.46
12	A	1294	1279	1.00
13	A	1255	1241	5.62
14	A	1218	1204	5.04
15	A	1177	1164	9.02
16	A	1154	1141	2.71
17	A	1116	1103	183.63
18	A	1056	1044	11.27
19	A	1022	1010	58.75
20	A	979	968	34.44
21	A	918	907	4.51
22	A	865	855	7.13
23	A	844	835	25.40
24	A	781	772	3.74
25	A	661	654	2.79
26	A	617	610	4.29
27	A	515	509	2.44
28	A	473	467	2.30
29	A	201	199	1.56
30	A	146	144	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.891	0.002	0.003
C2	-0.028	1.207	0.164
C3	-1.408	0.670	-0.216
C4	-1.275	-0.819	0.128
O5	0.127	-1.141	-0.047
O6	2.095	-0.028	-0.068
H7	0.334	2.041	-0.447
H8	0.022	1.524	1.218
H9	-1.584	0.795	-1.293
H10	-2.236	1.147	0.323
H11	-1.850	-1.483	-0.528
H12	-1.546	-1.029	1.175

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5241	2.4039	2.3196	1.3755	1.2062	2.1612	2.1327	2.9047	3.3452	3.1620	2.8935
C2	1.5241		1.5287	2.3795	2.3630	2.4668	1.0953	1.1016	2.1715	2.2147	3.3221	2.8854
C3	2.4039	1.5287		1.5340	2.3804	3.5744	2.2287	2.1971	1.0988	1.0967	2.2203	2.2001
C4	2.3196	2.3795	1.5340		1.4497	3.4668	3.3316	2.8910	2.1729	2.1964	1.0964	1.1016
O5	1.3755	2.3630	2.3804	1.4497		2.2604	3.2138	2.9522	2.8692	3.3100	2.0631	2.0752
O6	1.2062	2.4668	3.5744	3.4668	2.2604		2.7429	2.8916	3.9640	4.5042	4.2292	3.9748
H7	2.1612	1.0953	2.2287	3.3316	3.2138	2.7429		1.7712	2.4389	2.8282	4.1468	3.9482
H8	2.1327	1.1016	2.1971	2.8910	2.9522	2.8916	1.7712		3.0684	2.4578	3.9488	2.9957
H9	2.9047	2.1715	1.0988	2.1729	2.8692	3.9640	2.4389	3.0684		1.7772	2.4182	3.0694
H10	3.3452	2.2147	1.0967	2.1964	3.3100	4.5042	2.8282	2.4578	1.7772		2.7908	2.4363
H11	3.1620	3.3221	2.2203	1.0964	2.0631	4.2292	4.1468	3.9488	2.4182	2.7908		1.7889
H12	2.8935	2.8854	2.2001	1.1016	2.0752	3.9748	3.9482	2.9957	3.0694	2.4363	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.893	C1	C2	H7	110.111
C1	C2	H8	107.542	C1	O5	C4	110.354
C2	C1	O5	109.054	C2	C1	O6	128.865
C2	C3	C4	101.959	C2	C3	H9	110.406
C2	C3	H10	114.031	C3	C2	H7	115.291
C3	C2	H8	112.286	C3	C4	O5	105.802
C3	C4	H11	114.119	C3	C4	H12	112.133
C4	C3	H9	110.140	C4	C3	H10	112.138
O5	C1	O6	122.080	O5	C4	H11	107.442
O5	C4	H12	108.081	H7	C2	H8	107.457
H9	C3	H10	108.082	H11	C4	H12	108.954

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

using model chemistry: PBEPBEultrafine/aug-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	0.403
2	C	-0.216
3	C	-0.308
4	C	-0.147
5	O	-0.288
6	O	-0.575
7	H	0.186
8	H	0.144
9	H	0.150
10	H	0.214
11	H	0.246
12	H	0.192

	x	y	z	Total
	-4.319	1.473	0.378	4.579
CHELPG
AIM
ESP

	x	y	z
x	9.915	0.342	-0.084
y	0.342	8.307	0.033
z	-0.084	0.033	6.634

<r²>	141.411
(<r²>)^1/2	11.892

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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