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	hartrees
Energy at 0K	-304.703420
Energy at 298.15K
HF Energy	-304.703420
Nuclear repulsion energy	234.877672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3060	13.18
2	A	3068	3051	23.32
3	A	3058	3041	13.29
4	A	3012	2996	17.82
5	A	2988	2972	6.41
6	A	2984	2967	39.86
7	A	1757	1748	229.69
8	A	1531	1522	0.93
9	A	1512	1504	4.59
10	A	1483	1475	8.66
11	A	1341	1333	0.41
12	A	1339	1331	1.89
13	A	1297	1290	4.43
14	A	1240	1233	3.88
15	A	1195	1188	1.72
16	A	1153	1146	2.19
17	A	1086	1080	9.23
18	A	1034	1028	156.61
19	A	986	981	16.67
20	A	929	924	46.94
21	A	898	893	1.33
22	A	863	858	10.18
23	A	835	831	43.61
24	A	734	730	7.95
25	A	641	637	3.93
26	A	608	605	2.88
27	A	511	508	1.73
28	A	451	449	1.52
29	A	201	200	2.86
30	A	146	145	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.915	0.009	0.005
C2	-0.031	1.226	0.189
C3	-1.418	0.685	-0.248
C4	-1.320	-0.823	0.139
O5	0.127	-1.181	-0.042
O6	2.138	-0.027	-0.079
H7	0.333	2.078	-0.399
H8	-0.029	1.505	1.258
H9	-1.532	0.783	-1.339
H10	-2.262	1.183	0.251
H11	-1.905	-1.484	-0.513
H12	-1.595	-0.987	1.194

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5522	2.4425	2.3883	1.4277	1.2262	2.1870	2.1674	2.8968	3.3955	3.2330	2.9499
C2	1.5522		1.5513	2.4205	2.4228	2.5194	1.0978	1.1049	2.1865	2.2316	3.3686	2.8892
C3	2.4425	1.5513		1.5598	2.4320	3.6308	2.2423	2.2064	1.1012	1.0990	2.2391	2.2144
C4	2.3883	2.4205	1.5598		1.5019	3.5545	3.3814	2.8872	2.1922	2.2187	1.0975	1.1025
O5	1.4277	2.4228	2.4320	1.5019		2.3179	3.2846	2.9877	2.8795	3.3737	2.1086	2.1285
O6	1.2262	2.5194	3.6308	3.5545	2.3179		2.7918	2.9717	3.9635	4.5748	4.3193	4.0584
H7	2.1870	1.0978	2.2423	3.3814	3.2846	2.7918		1.7909	2.4564	2.8204	4.2081	3.9552
H8	2.1674	1.1049	2.2064	2.8872	2.9877	2.9717	1.7909		3.0856	2.4699	3.9482	2.9430
H9	2.8968	2.1865	1.1012	2.1922	2.8795	3.9635	2.4564	3.0856		1.7946	2.4416	3.0900
H10	3.3955	2.2316	1.0990	2.2187	3.3737	4.5748	2.8204	2.4699	1.7946		2.7971	2.4575
H11	3.2330	3.3686	2.2391	1.0975	2.1086	4.3193	4.2081	3.9482	2.4416	2.7971		1.8044
H12	2.9499	2.8892	2.2144	1.1025	2.1285	4.0584	3.9552	2.9430	3.0900	2.4575	1.8044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.814	C1	C2	H7	110.053
C1	C2	H8	108.136	C1	O5	C4	109.198
C2	C1	O5	108.719	C2	C1	O6	129.755
C2	C3	C4	102.159	C2	C3	H9	109.874
C2	C3	H10	113.611	C3	C2	H7	114.577
C3	C2	H8	111.221	C3	C4	O5	105.165
C3	C4	H11	113.700	C3	C4	H12	111.398
C4	C3	H9	109.735	C4	C3	H10	111.952
O5	C1	O6	121.522	O5	C4	H11	107.406
O5	C4	H12	108.656	H7	C2	H8	108.793
H9	C3	H10	109.307	H11	C4	H12	110.205

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

using model chemistry: BLYP/3-21G

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	0.593
2	C	-0.453
3	C	-0.390
4	C	-0.142
5	O	-0.420
6	O	-0.429
7	H	0.219
8	H	0.221
9	H	0.205
10	H	0.193
11	H	0.207
12	H	0.197

	x	y	z	Total
	-3.913	1.603	0.405	4.248
CHELPG
AIM
ESP

	x	y	z
x	7.926	0.553	-0.153
y	0.553	6.070	0.044
z	-0.153	0.044	4.916

<r²>	145.433
(<r²>)^1/2	12.060

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

using model chemistry: BLYP/3-21G

States and conformations

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