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	hartrees
Energy at 0K	-306.513578
Energy at 298.15K
HF Energy	-306.513578
Nuclear repulsion energy	239.921675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3020	12.14
2	A	3138	3009	32.24
3	A	3129	3000	16.58
4	A	3077	2950	23.68
5	A	3066	2939	7.66
6	A	3053	2927	46.44
7	A	1871	1794	355.42
8	A	1547	1484	0.44
9	A	1520	1457	3.61
10	A	1487	1426	6.18
11	A	1403	1345	19.36
12	A	1353	1297	2.60
13	A	1312	1258	7.67
14	A	1263	1211	7.23
15	A	1223	1172	11.92
16	A	1198	1149	3.18
17	A	1170	1122	206.58
18	A	1096	1051	8.81
19	A	1058	1014	65.41
20	A	1009	967	22.29
21	A	937	898	4.10
22	A	894	857	9.60
23	A	875	839	13.77
24	A	802	769	3.72
25	A	672	644	5.06
26	A	628	602	4.11
27	A	520	499	2.96
28	A	479	459	3.27
29	A	207	199	2.12
30	A	151	145	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.888	0.001	0.004
C2	-0.030	1.208	0.177
C3	-1.403	0.668	-0.230
C4	-1.272	-0.819	0.133
O5	0.127	-1.137	-0.045
O6	2.091	-0.028	-0.075
H7	0.334	2.048	-0.415
H8	-0.003	1.503	1.233
H9	-1.550	0.779	-1.309
H10	-2.241	1.148	0.281
H11	-1.844	-1.489	-0.511
H12	-1.539	-1.012	1.178

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5265	2.3981	2.3139	1.3701	1.2059	2.1622	2.1354	2.8765	3.3442	3.1541	2.8804
C2	1.5265		1.5305	2.3773	2.3608	2.4677	1.0907	1.0968	2.1682	2.2141	3.3217	2.8652
C3	2.3981	1.5305		1.5362	2.3739	3.5664	2.2268	2.1908	1.0944	1.0924	2.2190	2.1968
C4	2.3139	2.3773	1.5362		1.4454	3.4610	3.3318	2.8659	2.1701	2.1975	1.0913	1.0963
O5	1.3701	2.3608	2.3739	1.4454		2.2562	3.2138	2.9362	2.8430	3.3067	2.0556	2.0704
O6	1.2059	2.4677	3.5664	3.4610	2.2562		2.7407	2.9047	3.9282	4.5028	4.2201	3.9648
H7	2.1622	1.0907	2.2268	3.3318	3.2138	2.7407		1.7681	2.4414	2.8157	4.1549	3.9265
H8	2.1354	1.0968	2.1908	2.8659	2.9362	2.9047	1.7681		3.0626	2.4580	3.9222	2.9483
H9	2.8765	2.1682	1.0944	2.1701	2.8430	3.9282	2.4414	3.0626		1.7728	2.4216	3.0653
H10	3.3442	2.2141	1.0924	2.1975	3.3067	4.5028	2.8157	2.4580	1.7728		2.7814	2.4420
H11	3.1541	3.3217	2.2190	1.0913	2.0556	4.2201	4.1549	3.9222	2.4216	2.7814		1.7819
H12	2.8804	2.8652	2.1968	1.0963	2.0704	3.9648	3.9265	2.9483	3.0653	2.4420	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.344	C1	C2	H7	110.299
C1	C2	H8	107.859	C1	O5	C4	110.506
C2	C1	O5	109.062	C2	C1	O6	128.771
C2	C3	C4	101.640	C2	C3	H9	110.274
C2	C3	H10	114.112	C3	C2	H7	115.294
C3	C2	H8	111.935	C3	C4	O5	105.489
C3	C4	H11	114.175	C3	C4	H12	112.041
C4	C3	H9	110.030	C4	C3	H10	112.335
O5	C1	O6	122.165	O5	C4	H11	107.438
O5	C4	H12	108.307	H7	C2	H8	107.852
H9	C3	H10	108.324	H11	C4	H12	109.084

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

using model chemistry: TPSSh/6-31G**

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	0.620
2	C	-0.336
3	C	-0.281
4	C	0.014
5	O	-0.458
6	O	-0.461
7	H	0.167
8	H	0.165
9	H	0.150
10	H	0.138
11	H	0.145
12	H	0.138

	x	y	z	Total
	-4.222	1.476	0.401	4.490
CHELPG
AIM
ESP

	x	y	z
x	8.087	0.469	-0.115
y	0.469	6.438	0.030
z	-0.115	0.030	5.376

<r²>	140.290
(<r²>)^1/2	11.844

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

using model chemistry: TPSSh/6-31G**

States and conformations

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