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	hartrees
Energy at 0K	-306.403122
Energy at 298.15K
HF Energy	-306.403122
Nuclear repulsion energy	237.561785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3046	3051	11.16
2	A	3031	3036	30.38
3	A	3022	3027	21.33
4	A	2977	2981	23.86
5	A	2964	2969	8.42
6	A	2942	2947	48.54
7	A	1798	1801	326.68
8	A	1452	1454	0.18
9	A	1429	1432	3.91
10	A	1395	1397	6.24
11	A	1334	1336	14.95
12	A	1294	1296	2.73
13	A	1250	1252	5.54
14	A	1205	1207	3.92
15	A	1165	1166	5.49
16	A	1144	1146	3.57
17	A	1095	1096	168.70
18	A	1050	1052	16.09
19	A	1000	1002	44.43
20	A	963	965	41.51
21	A	903	905	4.53
22	A	860	861	9.24
23	A	835	836	27.46
24	A	767	769	4.47
25	A	652	653	2.75
26	A	614	615	4.14
27	A	511	512	2.14
28	A	466	467	2.18
29	A	206	207	1.70
30	A	150	150	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.900	0.004	0.005
C2	-0.031	1.219	0.175
C3	-1.415	0.674	-0.229
C4	-1.284	-0.825	0.132
O5	0.128	-1.153	-0.044
O6	2.109	-0.029	-0.075
H7	0.338	2.070	-0.425
H8	0.003	1.524	1.244
H9	-1.570	0.790	-1.321
H10	-2.263	1.159	0.292
H11	-1.867	-1.500	-0.523
H12	-1.561	-1.026	1.190

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5399	2.4212	2.3393	1.3912	1.2122	2.1840	2.1563	2.9110	3.3790	3.1928	2.9188
C2	1.5399		1.5414	2.3977	2.3870	2.4896	1.1050	1.1115	2.1887	2.2357	3.3541	2.8997
C3	2.4212	1.5414		1.5475	2.3989	3.5966	2.2489	2.2138	1.1089	1.1066	2.2401	2.2190
C4	2.3393	2.3977	1.5475		1.4606	3.4913	3.3645	2.8999	2.1908	2.2177	1.1062	1.1120
O5	1.3912	2.3870	2.3989	1.4606		2.2775	3.2520	2.9728	2.8792	3.3426	2.0810	2.0955
O6	1.2122	2.4896	3.5966	3.4913	2.2775		2.7685	2.9302	3.9691	4.5449	4.2627	4.0079
H7	2.1840	1.1050	2.2489	3.3645	3.2520	2.7685		1.7878	2.4651	2.8471	4.1967	3.9744
H8	2.1563	1.1115	2.2138	2.8999	2.9728	2.9302	1.7878		3.0964	2.4844	3.9699	2.9915
H9	2.9110	2.1887	1.1089	2.1908	2.8792	3.9691	2.4651	3.0964		1.7936	2.4434	3.0985
H10	3.3790	2.2357	1.1066	2.2177	3.3426	4.5449	2.8471	2.4844	1.7936		2.8088	2.4638
H11	3.1928	3.3541	2.2401	1.1062	2.0810	4.2627	4.1967	3.9699	2.4434	2.8088		1.8032
H12	2.9188	2.8997	2.2190	1.1120	2.0955	4.0079	3.9744	2.9915	3.0985	2.4638	1.8032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.587	C1	C2	H7	110.238
C1	C2	H8	107.740	C1	O5	C4	110.207
C2	C1	O5	108.947	C2	C1	O6	129.153
C2	C3	C4	101.838	C2	C3	H9	110.283
C2	C3	H10	114.194	C3	C2	H7	115.391
C3	C2	H8	112.108	C3	C4	O5	105.745
C3	C4	H11	114.130	C3	C4	H12	112.063
C4	C3	H9	110.031	C4	C3	H10	112.287
O5	C1	O6	121.900	O5	C4	H11	107.539
O5	C4	H12	108.329	H7	C2	H8	107.524
H9	C3	H10	108.105	H11	C4	H12	108.759

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

using model chemistry: BLYP/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	0.115
2	C	0.001
3	C	-0.000
4	C	0.159
5	O	-0.209
6	O	-0.178
7	H	0.025
8	H	0.036
9	H	0.016
10	H	0.002
11	H	0.017
12	H	0.016

	x	y	z	Total
	-3.848	1.344	0.358	4.091
CHELPG
AIM
ESP

	x	y	z
x	8.524	0.501	-0.108
y	0.501	6.907	0.017
z	-0.108	0.017	5.659

<r²>	142.910
(<r²>)^1/2	11.955

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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