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	hartrees
Energy at 0K	-306.325693
Energy at 298.15K
HF Energy	-306.325693
Nuclear repulsion energy	238.937286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3044	11.21
2	A	3086	3033	30.94
3	A	3075	3022	18.82
4	A	3021	2969	29.36
5	A	3011	2959	8.76
6	A	3000	2948	48.73
7	A	1806	1775	407.59
8	A	1497	1472	0.28
9	A	1475	1450	5.63
10	A	1440	1416	7.97
11	A	1363	1339	14.85
12	A	1317	1294	1.33
13	A	1276	1254	6.18
14	A	1232	1211	5.79
15	A	1190	1170	7.26
16	A	1170	1150	3.50
17	A	1124	1105	200.88
18	A	1072	1054	12.39
19	A	1019	1001	54.23
20	A	980	963	44.18
21	A	914	899	5.05
22	A	877	862	10.24
23	A	854	839	25.25
24	A	783	769	4.61
25	A	662	650	3.33
26	A	623	612	4.82
27	A	517	508	3.22
28	A	471	463	2.26
29	A	204	201	2.19
30	A	145	143	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.892	0.000	0.003
C2	-0.028	1.211	0.170
C3	-1.410	0.672	-0.223
C4	-1.280	-0.821	0.131
O5	0.127	-1.144	-0.047
O6	2.101	-0.028	-0.071
H7	0.335	2.048	-0.434
H8	0.011	1.517	1.227
H9	-1.573	0.791	-1.303
H10	-2.243	1.152	0.305
H11	-1.853	-1.490	-0.520
H12	-1.543	-1.022	1.181

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5299	2.4090	2.3260	1.3770	1.2111	2.1668	2.1388	2.8996	3.3532	3.1668	2.8920
C2	1.5299		1.5343	2.3866	2.3696	2.4747	1.0947	1.1007	2.1750	2.2192	3.3313	2.8814
C3	2.4090	1.5343		1.5396	2.3857	3.5831	2.2325	2.1992	1.0984	1.0964	2.2266	2.2042
C4	2.3260	2.3866	1.5396		1.4553	3.4788	3.3405	2.8871	2.1771	2.2015	1.0952	1.1004
O5	1.3770	2.3696	2.3857	1.4553		2.2673	3.2217	2.9526	2.8654	3.3181	2.0649	2.0769
O6	1.2111	2.4747	3.5831	3.4788	2.2673		2.7489	2.9045	3.9601	4.5163	4.2391	3.9794
H7	2.1668	1.0947	2.2325	3.3405	3.2217	2.7489		1.7732	2.4443	2.8275	4.1606	3.9450
H8	2.1388	1.1007	2.1992	2.8871	2.9526	2.9045	1.7732		3.0715	2.4622	3.9457	2.9782
H9	2.8996	2.1750	1.0984	2.1771	2.8654	3.9601	2.4443	3.0715		1.7788	2.4278	3.0751
H10	3.3532	2.2192	1.0964	2.2015	3.3181	4.5163	2.8275	2.4622	1.7788		2.7949	2.4457
H11	3.1668	3.3313	2.2266	1.0952	2.0649	4.2391	4.1606	3.9457	2.4278	2.7949		1.7906
H12	2.8920	2.8814	2.2042	1.1004	2.0769	3.9794	3.9450	2.9782	3.0751	2.4457	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.660	C1	C2	H7	110.190
C1	C2	H8	107.666	C1	O5	C4	110.391
C2	C1	O5	109.091	C2	C1	O6	128.696
C2	C3	C4	101.861	C2	C3	H9	110.314
C2	C3	H10	113.999	C3	C2	H7	115.225
C3	C2	H8	112.097	C3	C4	O5	105.577
C3	C4	H11	114.303	C3	C4	H12	112.137
C4	C3	H9	110.109	C4	C3	H10	112.173
O5	C1	O6	122.211	O5	C4	H11	107.276
O5	C4	H12	107.910	H7	C2	H8	107.741
H9	C3	H10	108.279	H11	C4	H12	109.277

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

using model chemistry: B97D3/6-31+G**

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	0.306
2	C	-0.212
3	C	-0.311
4	C	-0.103
5	O	-0.274
6	O	-0.438
7	H	0.190
8	H	0.190
9	H	0.174
10	H	0.163
11	H	0.160
12	H	0.156

	x	y	z	Total
	-4.549	1.607	0.422	4.843
CHELPG
AIM
ESP

	x	y	z
x	9.375	0.387	-0.104
y	0.387	7.675	0.044
z	-0.104	0.044	6.146

<r²>	141.951
(<r²>)^1/2	11.914

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

using model chemistry: B97D3/6-31+G**

States and conformations

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