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	hartrees
Energy at 0K	-306.439213
Energy at 298.15K
HF Energy	-306.439213
Nuclear repulsion energy	240.870863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3037	8.47
2	A	3159	3024	23.61
3	A	3148	3014	13.64
4	A	3093	2961	20.25
5	A	3083	2951	6.84
6	A	3068	2937	42.37
7	A	1883	1803	448.45
8	A	1525	1460	1.12
9	A	1497	1433	8.21
10	A	1450	1388	9.07
11	A	1404	1344	26.80
12	A	1349	1291	3.81
13	A	1303	1247	20.86
14	A	1264	1210	11.10
15	A	1225	1173	44.94
16	A	1199	1148	18.38
17	A	1196	1145	154.50
18	A	1102	1055	50.69
19	A	1089	1042	35.46
20	A	1020	977	14.97
21	A	953	913	4.02
22	A	907	868	7.29
23	A	885	847	15.48
24	A	818	783	4.33
25	A	691	661	4.27
26	A	648	620	4.96
27	A	536	513	3.67
28	A	492	471	4.16
29	A	210	201	1.83
30	A	145	139	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.883	-0.001	0.003
C2	-0.026	1.206	0.163
C3	-1.404	0.665	-0.214
C4	-1.262	-0.821	0.129
O5	0.129	-1.128	-0.049
O6	2.080	-0.029	-0.067
H7	0.336	2.032	-0.456
H8	0.025	1.521	1.214
H9	-1.584	0.791	-1.289
H10	-2.229	1.137	0.331
H11	-1.834	-1.485	-0.527
H12	-1.529	-1.031	1.175

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5197	2.3926	2.3000	1.3568	1.1995	2.1552	2.1268	2.8952	3.3304	3.1409	2.8721
C2	1.5197		1.5273	2.3740	2.3486	2.4524	1.0937	1.0994	2.1687	2.2106	3.3141	2.8779
C3	2.3926	1.5273		1.5319	2.3656	3.5562	2.2259	2.1941	1.0972	1.0953	2.2153	2.1954
C4	2.3000	2.3740	1.5319		1.4360	3.4407	3.3219	2.8846	2.1706	2.1931	1.0945	1.0997
O5	1.3568	2.3486	2.3656	1.4360		2.2397	3.1930	2.9373	2.8556	3.2922	2.0518	2.0630
O6	1.1995	2.4524	3.5562	3.4407	2.2397		2.7278	2.8759	3.9483	4.4823	4.2017	3.9459
H7	2.1552	1.0937	2.2259	3.3219	3.1930	2.7278		1.7740	2.4327	2.8285	4.1331	3.9388
H8	2.1268	1.0994	2.1941	2.8846	2.9373	2.8759	1.7740		3.0636	2.4512	3.9402	2.9876
H9	2.8952	2.1687	1.0972	2.1706	2.8556	3.9483	2.4327	3.0636		1.7778	2.4133	3.0645
H10	3.3304	2.2106	1.0953	2.1931	3.2922	4.4823	2.8285	2.4512	1.7778		2.7870	2.4292
H11	3.1409	3.3141	2.2153	1.0945	2.0518	4.2017	4.1331	3.9402	2.4133	2.7870		1.7878
H12	2.8721	2.8779	2.1954	1.0997	2.0630	3.9459	3.9388	2.9876	3.0645	2.4292	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.485	C1	C2	H7	110.037
C1	C2	H8	107.502	C1	O5	C4	110.852
C2	C1	O5	109.338	C2	C1	O6	128.425
C2	C3	C4	101.796	C2	C3	H9	110.377
C2	C3	H10	113.885	C3	C2	H7	115.262
C3	C2	H8	112.270	C3	C4	O5	105.655
C3	C4	H11	113.975	C3	C4	H12	112.028
C4	C3	H9	110.200	C4	C3	H10	112.112
O5	C1	O6	122.237	O5	C4	H11	107.586
O5	C4	H12	108.164	H7	C2	H8	107.978
H9	C3	H10	108.363	H11	C4	H12	109.135

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.612
2	C	0.382
3	C	0.604
4	C	1.055
5	O	-0.566
6	O	-0.543
7	H	-0.207
8	H	-0.183
9	H	-0.330
10	H	-0.212
11	H	-0.288
12	H	-0.324

	x	y	z	Total
	-4.561	1.537	0.405	4.830
CHELPG
AIM
ESP

	x	y	z
x	9.304	0.309	-0.072
y	0.309	7.735	0.023
z	-0.072	0.023	6.320

<r²>	139.952
(<r²>)^1/2	11.830

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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