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	hartrees
Energy at 0K	-306.447405
Energy at 298.15K
HF Energy	-306.447405
Nuclear repulsion energy	242.274710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3040	7.86
2	A	3153	3028	25.93
3	A	3145	3019	16.31
4	A	3089	2966	22.07
5	A	3078	2955	5.26
6	A	3065	2942	41.22
7	A	1912	1836	422.40
8	A	1529	1468	1.41
9	A	1497	1437	8.75
10	A	1462	1404	10.03
11	A	1404	1348	22.43
12	A	1350	1296	2.08
13	A	1311	1259	15.55
14	A	1269	1219	12.26
15	A	1227	1178	29.31
16	A	1202	1154	2.39
17	A	1191	1143	199.80
18	A	1102	1058	52.93
19	A	1090	1047	35.69
20	A	1023	982	15.59
21	A	955	917	2.94
22	A	903	867	12.10
23	A	887	852	10.52
24	A	819	786	4.37
25	A	688	660	5.54
26	A	638	613	4.24
27	A	529	508	2.76
28	A	495	476	3.62
29	A	217	208	2.41
30	A	153	147	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.880	-0.002	0.003
C2	-0.030	1.195	0.179
C3	-1.389	0.661	-0.235
C4	-1.257	-0.810	0.137
O5	0.124	-1.124	-0.049
O6	2.068	-0.027	-0.075
H7	0.341	2.038	-0.397
H8	-0.005	1.475	1.235
H9	-1.522	0.763	-1.313
H10	-2.229	1.143	0.260
H11	-1.838	-1.482	-0.489
H12	-1.516	-0.988	1.184

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5141	2.3762	2.2884	1.3542	1.1906	2.1476	2.1175	2.8437	3.3237	3.1337	2.8473
C2	1.5141		1.5177	2.3507	2.3356	2.4412	1.0863	1.0930	2.1536	2.2015	3.2986	2.8256
C3	2.3762	1.5177		1.5232	2.3478	3.5285	2.2168	2.1769	1.0905	1.0880	2.2042	2.1795
C4	2.2884	2.3507	1.5232		1.4283	3.4222	3.3087	2.8270	2.1553	2.1851	1.0871	1.0927
O5	1.3542	2.3356	2.3478	1.4283		2.2324	3.1886	2.9021	2.8049	3.2825	2.0423	2.0560
O6	1.1906	2.4412	3.5285	3.4222	2.2324		2.7110	2.8761	3.8784	4.4665	4.1885	3.9182
H7	2.1476	1.0863	2.2168	3.3087	3.1886	2.7110		1.7613	2.4360	2.8001	4.1404	3.8865
H8	2.1175	1.0930	2.1769	2.8270	2.9021	2.8761	1.7613		3.0495	2.4510	3.8826	2.8900
H9	2.8437	2.1536	1.0905	2.1553	2.8049	3.8784	2.4360	3.0495		1.7662	2.4115	3.0493
H10	3.3237	2.2015	1.0880	2.1851	3.2825	4.4665	2.8001	2.4510	1.7662		2.7576	2.4299
H11	3.1337	3.2986	2.2042	1.0871	2.0423	4.1885	4.1404	3.8826	2.4115	2.7576		1.7737
H12	2.8473	2.8256	2.1795	1.0927	2.0560	3.9182	3.8865	2.8900	3.0493	2.4299	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.211	C1	C2	H7	110.269
C1	C2	H8	107.524	C1	O5	C4	110.629
C2	C1	O5	108.905	C2	C1	O6	128.602
C2	C3	C4	101.255	C2	C3	H9	110.240
C2	C3	H10	114.312	C3	C2	H7	115.717
C3	C2	H8	111.964	C3	C4	O5	105.355
C3	C4	H11	114.180	C3	C4	H12	111.792
C4	C3	H9	109.999	C4	C3	H10	112.546
O5	C1	O6	122.491	O5	C4	H11	107.795
O5	C4	H12	108.545	H7	C2	H8	107.839
H9	C3	H10	108.341	H11	C4	H12	108.916

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

using model chemistry: B1B95/6-311G**

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	0.380
2	C	-0.349
3	C	-0.320
4	C	-0.026
5	O	-0.293
6	O	-0.320
7	H	0.170
8	H	0.171
9	H	0.157
10	H	0.147
11	H	0.143
12	H	0.139

	x	y	z	Total
	-4.255	1.501	0.423	4.532
CHELPG
AIM
ESP

	x	y	z
x	8.151	0.434	-0.085
y	0.434	6.628	0.016
z	-0.085	0.016	5.542

<r²>	138.139
(<r²>)^1/2	11.753

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

using model chemistry: B1B95/6-311G**

States and conformations

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