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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	3057	13.18
2	A	3068	3048	23.32
3	A	3058	3038	13.29
4	A	3012	2993	17.82
5	A	2988	2969	6.41
6	A	2984	2964	39.86
7	A	1757	1746	229.69
8	A	1531	1521	0.93
9	A	1512	1502	4.59
10	A	1483	1473	8.66
11	A	1341	1332	0.41
12	A	1339	1330	1.89
13	A	1297	1289	4.43
14	A	1240	1232	3.88
15	A	1195	1187	1.72
16	A	1153	1145	2.19
17	A	1086	1079	9.23
18	A	1034	1027	156.61
19	A	986	980	16.67
20	A	929	923	46.94
21	A	898	892	1.33
22	A	863	858	10.18
23	A	835	830	43.61
24	A	734	729	7.95
25	A	641	636	3.93
26	A	608	604	2.88
27	A	511	508	1.73
28	A	451	448	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)