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	hartrees
Energy at 0K	-304.781217
Energy at 298.15K
HF Energy	-304.781217
Nuclear repulsion energy	243.377078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3280	2980	38.19	91.33	0.37	0.54
2	A	3275	2975	17.49	69.97	0.70	0.82
3	A	3252	2955	29.67	99.28	0.24	0.39
4	A	3199	2906	52.21	65.41	0.30	0.46
5	A	3197	2905	25.77	97.21	0.18	0.30
6	A	3194	2901	6.80	120.01	0.16	0.27
7	A	2050	1862	567.14	9.25	0.51	0.68
8	A	1660	1508	1.04	6.00	0.71	0.83
9	A	1623	1475	8.20	6.79	0.74	0.85
10	A	1588	1443	10.05	8.14	0.75	0.86
11	A	1538	1397	35.59	1.33	0.44	0.61
12	A	1468	1334	6.64	0.29	0.70	0.83
13	A	1434	1303	24.79	1.19	0.66	0.80
14	A	1373	1247	25.03	8.70	0.75	0.85
15	A	1330	1208	44.18	6.54	0.75	0.86
16	A	1307	1187	44.76	0.55	0.73	0.84
17	A	1305	1186	180.21	1.28	0.59	0.75
18	A	1201	1091	52.51	2.19	0.75	0.86
19	A	1192	1083	61.47	1.29	0.73	0.85
20	A	1078	979	7.75	5.47	0.71	0.83
21	A	998	906	6.93	9.17	0.10	0.19
22	A	970	881	11.05	1.60	0.38	0.55
23	A	951	864	10.26	7.41	0.10	0.18
24	A	875	795	6.72	5.08	0.15	0.27
25	A	739	672	10.49	3.26	0.44	0.61
26	A	696	632	6.30	1.85	0.68	0.81
27	A	583	529	6.68	1.46	0.73	0.84
28	A	534	485	6.85	1.59	0.49	0.66
29	A	223	202	3.09	0.14	0.74	0.85
30	A	154	140	0.80	0.39	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.880	-0.009	0.002
C2	-0.020	1.200	0.169
C3	-1.394	0.662	-0.220
C4	-1.249	-0.820	0.130
O5	0.128	-1.110	-0.047
O6	2.052	-0.031	-0.072
H7	0.342	2.024	-0.428
H8	0.021	1.497	1.214
H9	-1.557	0.779	-1.286
H10	-2.217	1.132	0.303
H11	-1.813	-1.480	-0.510
H12	-1.515	-1.019	1.163

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5166	2.3814	2.2815	1.3341	1.1743	2.1468	2.1157	2.8667	3.3142	3.1114	2.8467
C2	1.5166		1.5261	2.3644	2.3247	2.4218	1.0805	1.0866	2.1580	2.2019	3.2958	2.8542
C3	2.3814	1.5261		1.5294	2.3422	3.5180	2.2169	2.1806	1.0849	1.0823	2.2023	2.1801
C4	2.2815	2.3644	1.5294		1.4180	3.3996	3.3062	2.8556	2.1579	2.1857	1.0798	1.0849
O5	1.3341	2.3247	2.3422	1.4180		2.2062	3.1645	2.8979	2.8181	3.2630	2.0298	2.0420
O6	1.1743	2.4218	3.5180	3.3996	2.2062		2.6966	2.8479	3.8928	4.4401	4.1514	3.9015
H7	2.1468	1.0805	2.2169	3.3062	3.1645	2.6966		1.7538	2.4278	2.8071	4.1153	3.9042
H8	2.1157	1.0866	2.1806	2.8556	2.8979	2.8479	1.7538		3.0420	2.4434	3.8992	2.9486
H9	2.8667	2.1580	1.0849	2.1579	2.8181	3.8928	2.4278	3.0420		1.7566	2.4025	3.0385
H10	3.3142	2.2019	1.0823	2.1857	3.2630	4.4401	2.8071	2.4434	1.7566		2.7661	2.4210
H11	3.1114	3.2958	2.2023	1.0798	2.0298	4.1514	4.1153	3.8992	2.4025	2.7661		1.7613
H12	2.8467	2.8542	2.1801	1.0849	2.0420	3.9015	3.9042	2.9486	3.0385	2.4210	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.012	C1	C2	H7	110.370
C1	C2	H8	107.572	C1	O5	C4	111.959
C2	C1	O5	109.101	C2	C1	O6	127.853
C2	C3	C4	101.396	C2	C3	H9	110.344
C2	C3	H10	114.085	C3	C2	H7	115.467
C3	C2	H8	112.054	C3	C4	O5	105.188
C3	C4	H11	114.036	C3	C4	H12	111.886
C4	C3	H9	110.101	C4	C3	H10	112.496
O5	C1	O6	123.045	O5	C4	H11	107.949
O5	C4	H12	108.622	H7	C2	H8	108.051
H9	C3	H10	108.293	H11	C4	H12	108.914

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

using model chemistry: HF/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	0.525
2	C	-0.280
3	C	-0.260
4	C	0.107
5	O	-0.411
6	O	-0.425
7	H	0.146
8	H	0.141
9	H	0.123
10	H	0.120
11	H	0.112
12	H	0.103

	x	y	z	Total
	-4.678	1.663	0.447	4.985
CHELPG
AIM
ESP

	x	y	z
x	7.533	0.362	-0.065
y	0.362	6.114	0.007
z	-0.065	0.007	5.275

<r²>	137.698
(<r²>)^1/2	11.734

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

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

States and conformations

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