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	hartrees
Energy at 0K	-306.390094
Energy at 298.15K
HF Energy	-306.390094
Nuclear repulsion energy	239.512569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3039	14.65
2	A	3069	3025	38.15
3	A	3059	3016	21.20
4	A	3008	2965	30.53
5	A	2997	2954	9.37
6	A	2982	2939	50.46
7	A	1822	1796	368.84
8	A	1495	1474	0.36
9	A	1471	1450	5.78
10	A	1438	1417	7.86
11	A	1360	1341	11.99
12	A	1315	1296	0.92
13	A	1272	1254	6.18
14	A	1233	1215	5.48
15	A	1188	1171	6.44
16	A	1171	1154	2.91
17	A	1113	1097	187.84
18	A	1069	1054	18.58
19	A	1017	1003	57.02
20	A	981	967	38.80
21	A	914	901	3.91
22	A	875	863	10.51
23	A	851	839	26.60
24	A	780	768	4.51
25	A	665	655	3.71
26	A	623	615	4.44
27	A	518	511	2.74
28	A	476	469	2.37
29	A	208	205	2.11
30	A	148	146	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.894	0.001	0.003
C2	-0.030	1.209	0.174
C3	-1.406	0.670	-0.229
C4	-1.275	-0.819	0.133
O5	0.127	-1.143	-0.047
O6	2.093	-0.026	-0.073
H7	0.336	2.050	-0.419
H8	0.002	1.505	1.233
H9	-1.555	0.782	-1.309
H10	-2.244	1.151	0.286
H11	-1.852	-1.489	-0.510
H12	-1.539	-1.009	1.183

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5304	2.4063	2.3222	1.3774	1.2015	2.1654	2.1373	2.8859	3.3534	3.1658	2.8863
C2	1.5304		1.5313	2.3794	2.3669	2.4682	1.0926	1.0991	2.1696	2.2169	3.3260	2.8659
C3	2.4063	1.5313		1.5376	2.3811	3.5704	2.2301	2.1940	1.0966	1.0945	2.2220	2.1979
C4	2.3222	2.3794	1.5376		1.4508	3.4659	3.3359	2.8700	2.1730	2.1999	1.0934	1.0991
O5	1.3774	2.3669	2.3811	1.4508		2.2603	3.2209	2.9429	2.8510	3.3155	2.0625	2.0756
O6	1.2015	2.4682	3.5704	3.4659	2.2603		2.7415	2.9015	3.9348	4.5073	4.2299	3.9667
H7	2.1654	1.0926	2.2301	3.3359	3.2209	2.7415		1.7709	2.4439	2.8210	4.1611	3.9294
H8	2.1373	1.0991	2.1940	2.8700	2.9429	2.9015	1.7709		3.0668	2.4623	3.9285	2.9492
H9	2.8859	2.1696	1.0966	2.1730	2.8510	3.9348	2.4439	3.0668		1.7766	2.4255	3.0695
H10	3.3534	2.2169	1.0945	2.1999	3.3155	4.5073	2.8210	2.4623	1.7766		2.7842	2.4426
H11	3.1658	3.3260	2.2220	1.0934	2.0625	4.2299	4.1611	3.9285	2.4255	2.7842		1.7871
H12	2.8863	2.8659	2.1979	1.0991	2.0756	3.9667	3.9294	2.9492	3.0695	2.4426	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.613	C1	C2	H7	110.168
C1	C2	H8	107.610	C1	O5	C4	110.364
C2	C1	O5	108.866	C2	C1	O6	128.839
C2	C3	C4	101.666	C2	C3	H9	110.195
C2	C3	H10	114.158	C3	C2	H7	115.383
C3	C2	H8	111.988	C3	C4	O5	105.615
C3	C4	H11	114.184	C3	C4	H12	111.862
C4	C3	H9	110.032	C4	C3	H10	112.307
O5	C1	O6	122.294	O5	C4	H11	107.491
O5	C4	H12	108.183	H7	C2	H8	107.799
H9	C3	H10	108.353	H11	C4	H12	109.198

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

using model chemistry: B97D3/6-311G**

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	0.337
2	C	-0.286
3	C	-0.272
4	C	0.000
5	O	-0.287
6	O	-0.302
7	H	0.150
8	H	0.148
9	H	0.135
10	H	0.128
11	H	0.127
12	H	0.121

	x	y	z	Total
	-4.129	1.446	0.393	4.392
CHELPG
AIM
ESP

	x	y	z
x	8.574	0.467	-0.092
y	0.467	6.978	0.022
z	-0.092	0.022	5.713

<r²>	140.969
(<r²>)^1/2	11.873

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

using model chemistry: B97D3/6-311G**

States and conformations

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