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	hartrees
Energy at 0K	-58.187656
Energy at 298.15K
HF Energy	-58.187656
Nuclear repulsion energy	129.152040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3027	21.29
2	A	3113	3018	40.29
3	A	3100	3005	23.25
4	A	3049	2956	31.12
5	A	3041	2948	10.16
6	A	3032	2939	54.85
7	A	1823	1768	407.52
8	A	1534	1487	0.21
9	A	1508	1462	6.40
10	A	1477	1432	7.87
11	A	1397	1354	17.23
12	A	1343	1302	1.97
13	A	1304	1264	10.43
14	A	1255	1216	7.72
15	A	1214	1177	11.68
16	A	1194	1157	1.60
17	A	1157	1122	224.74
18	A	1092	1058	11.17
19	A	1050	1018	79.63
20	A	998	967	19.19
21	A	923	895	4.92
22	A	887	860	9.74
23	A	865	839	18.21
24	A	791	767	4.58
25	A	668	647	5.30
26	A	628	609	4.65
27	A	523	507	3.61
28	A	478	463	3.09
29	A	202	196	2.48
30	A	145	141	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.895	-0.001	0.003
C2	-0.030	1.219	0.170
C3	-1.417	0.672	-0.222
C4	-1.278	-0.828	0.133
O5	0.130	-1.145	-0.049
O6	2.102	-0.026	-0.070
H7	0.335	2.050	-0.440
H8	0.012	1.530	1.223
H9	-1.583	0.791	-1.300
H10	-2.249	1.148	0.308
H11	-1.852	-1.497	-0.516
H12	-1.543	-1.029	1.180

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5393	2.4184	2.3283	1.3766	1.2100	2.1716	2.1472	2.9101	3.3608	3.1700	2.8958
C2	1.5393		1.5418	2.3971	2.3787	2.4804	1.0933	1.0990	2.1809	2.2244	3.3408	2.8923
C3	2.4184	1.5418		1.5475	2.3928	3.5912	2.2394	2.2059	1.0969	1.0952	2.2313	2.2086
C4	2.3283	2.3971	1.5475		1.4550	3.4798	3.3480	2.9000	2.1833	2.2084	1.0942	1.0990
O5	1.3766	2.3787	2.3928	1.4550		2.2670	3.2248	2.9641	2.8722	3.3234	2.0663	2.0797
O6	1.2100	2.4804	3.5912	3.4798	2.2670		2.7515	2.9093	3.9706	4.5225	4.2418	3.9823
H7	2.1716	1.0933	2.2394	3.3480	3.2248	2.7515		1.7715	2.4504	2.8367	4.1670	3.9539
H8	2.1472	1.0990	2.2059	2.9000	2.9641	2.9093	1.7715		3.0748	2.4683	3.9566	2.9951
H9	2.9101	2.1809	1.0969	2.1833	2.8722	3.9706	2.4504	3.0748		1.7763	2.4334	3.0769
H10	3.3608	2.2244	1.0952	2.2084	3.3234	4.5225	2.8367	2.4683	1.7763		2.7985	2.4497
H11	3.1700	3.3408	2.2313	1.0942	2.0663	4.2418	4.1670	3.9566	2.4334	2.7985		1.7857
H12	2.8958	2.8923	2.2086	1.0990	2.0797	3.9823	3.9539	2.9951	3.0769	2.4497	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.429	C1	C2	H7	110.001
C1	C2	H8	107.781	C1	O5	C4	110.589
C2	C1	O5	109.199	C2	C1	O6	128.497
C2	C3	C4	101.782	C2	C3	H9	110.351
C2	C3	H10	113.965	C3	C2	H7	115.333
C3	C2	H8	112.210	C3	C4	O5	105.634
C3	C4	H11	114.172	C3	C4	H12	112.024
C4	C3	H9	110.143	C4	C3	H10	112.241
O5	C1	O6	122.303	O5	C4	H11	107.459
O5	C4	H12	108.226	H7	C2	H8	107.810
H9	C3	H10	108.254	H11	C4	H12	109.022

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

using model chemistry: B3LYP/CEP-121G*

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	0.206
2	C	-0.369
3	C	-0.341
4	C	-0.178
5	O	-0.184
6	O	-0.246
7	H	0.209
8	H	0.193
9	H	0.179
10	H	0.185
11	H	0.184
12	H	0.162

	x	y	z	Total
	-4.500	1.618	0.416	4.800
CHELPG
AIM
ESP

	x	y	z
x	8.651	0.455	-0.098
y	0.455	7.057	0.022
z	-0.098	0.022	5.885

<r²>	116.387
(<r²>)^1/2	10.788

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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