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	hartrees
Energy at 0K	-56.852961
Energy at 298.15K
HF Energy	-56.852961
Nuclear repulsion energy	130.667526

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	3345	3004	67.39	74.28	0.41	0.58
2	A	3339	2999	26.12	74.94	0.75	0.86
3	A	3314	2976	36.88	83.02	0.29	0.45
4	A	3268	2934	48.21	235.90	0.10	0.18
5	A	3264	2931	31.79	53.28	0.16	0.27
6	A	3259	2926	46.72	30.99	0.69	0.82
7	A	2040	1832	592.06	11.97	0.39	0.56
8	A	1668	1498	0.54	7.45	0.71	0.83
9	A	1635	1468	7.87	8.21	0.66	0.79
10	A	1602	1439	8.24	9.14	0.74	0.85
11	A	1544	1387	46.94	1.74	0.50	0.67
12	A	1475	1325	14.67	0.40	0.69	0.82
13	A	1446	1299	38.44	1.31	0.69	0.81
14	A	1369	1229	32.56	12.42	0.74	0.85
15	A	1337	1201	60.94	8.57	0.75	0.86
16	A	1315	1181	180.45	2.69	0.74	0.85
17	A	1304	1171	8.28	1.12	0.59	0.74
18	A	1200	1077	89.16	4.51	0.71	0.83
19	A	1189	1068	26.25	0.78	0.63	0.77
20	A	1082	972	10.20	6.28	0.71	0.83
21	A	1002	900	6.82	11.60	0.11	0.20
22	A	962	864	9.68	2.30	0.31	0.47
23	A	946	850	9.79	7.47	0.10	0.19
24	A	872	783	6.95	5.62	0.17	0.28
25	A	729	654	11.10	3.58	0.44	0.61
26	A	684	614	6.73	2.46	0.62	0.76
27	A	575	516	7.75	1.62	0.73	0.84
28	A	524	471	7.35	1.52	0.55	0.71
29	A	213	192	3.32	0.27	0.71	0.83
30	A	149	134	0.96	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-0.008	0.003
C2	-0.027	1.212	0.170
C3	-1.408	0.665	-0.221
C4	-1.255	-0.829	0.132
O5	0.132	-1.121	-0.049
O6	2.073	-0.026	-0.071
H7	0.337	2.034	-0.438
H8	0.014	1.515	1.216
H9	-1.574	0.782	-1.291
H10	-2.235	1.131	0.310
H11	-1.819	-1.495	-0.513
H12	-1.517	-1.031	1.170

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5307	2.3973	2.2928	1.3429	1.1930	2.1591	2.1315	2.8866	3.3325	3.1259	2.8576
C2	1.5307		1.5365	2.3825	2.3490	2.4494	1.0851	1.0900	2.1715	2.2141	3.3177	2.8735
C3	2.3973	1.5365		1.5422	2.3645	3.5517	2.2289	2.1937	1.0893	1.0875	2.2175	2.1964
C4	2.2928	2.3825	1.5422		1.4291	3.4288	3.3250	2.8774	2.1727	2.1980	1.0852	1.0898
O5	1.3429	2.3490	2.3645	1.4291		2.2278	3.1856	2.9260	2.8419	3.2866	2.0401	2.0529
O6	1.1930	2.4494	3.5517	3.4288	2.2278		2.7188	2.8755	3.9296	4.4763	4.1826	3.9291
H7	2.1591	1.0851	2.2289	3.3250	3.1856	2.7188		1.7639	2.4392	2.8268	4.1360	3.9272
H8	2.1315	1.0900	2.1937	2.8774	2.9260	2.8755	1.7639		3.0577	2.4553	3.9255	2.9719
H9	2.8866	2.1715	1.0893	2.1727	2.8419	3.9296	2.4392	3.0577		1.7667	2.4182	3.0575
H10	3.3325	2.2141	1.0875	2.1980	3.2866	4.4763	2.8268	2.4553	1.7667		2.7827	2.4351
H11	3.1259	3.3177	2.2175	1.0852	2.0401	4.1826	4.1360	3.9255	2.4182	2.7827		1.7715
H12	2.8576	2.8735	2.1964	1.0898	2.0529	3.9291	3.9272	2.9719	3.0575	2.4351	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	102.814	C1	C2	H7	110.098
C1	C2	H8	107.662	C1	O5	C4	111.568
C2	C1	O5	109.481	C2	C1	O6	127.699
C2	C3	C4	101.402	C2	C3	H9	110.427
C2	C3	H10	113.987	C3	C2	H7	115.386
C3	C2	H8	112.157	C3	C4	O5	105.393
C3	C4	H11	114.000	C3	C4	H12	111.980
C4	C3	H9	110.123	C4	C3	H10	112.253
O5	C1	O6	122.820	O5	C4	H11	107.685
O5	C4	H12	108.427	H7	C2	H8	108.380
H9	C3	H10	108.509	H11	C4	H12	109.078

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

using model chemistry: HF/CEP-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	-0.057
2	C	-0.089
3	C	-0.168
4	C	-0.097
5	O	-0.228
6	O	-0.194
7	H	0.172
8	H	0.125
9	H	0.105
10	H	0.151
11	H	0.165
12	H	0.115

	x	y	z	Total
	-4.979	1.758	0.485	5.302
CHELPG
AIM
ESP

	x	y	z
x	7.443	0.335	-0.026
y	0.335	6.012	-0.001
z	-0.026	-0.001	4.982

<r²>	114.440
(<r²>)^1/2	10.698

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

using model chemistry: HF/CEP-31G*

States and conformations

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