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	hartrees
Energy at 0K	-304.829281
Energy at 298.15K
HF Energy	-304.829281
Nuclear repulsion energy	243.594684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	2969	17.59
2	A	3268	2962	33.68
3	A	3249	2945	27.63
4	A	3197	2898	31.65
5	A	3193	2895	13.68
6	A	3192	2893	35.23
7	A	2029	1839	567.63
8	A	1661	1506	1.21
9	A	1625	1473	6.64
10	A	1590	1441	8.89
11	A	1540	1396	35.44
12	A	1468	1331	6.14
13	A	1432	1298	19.89
14	A	1373	1245	22.75
15	A	1330	1206	39.00
16	A	1308	1185	57.13
17	A	1307	1185	166.61
18	A	1202	1089	22.61
19	A	1189	1078	92.28
20	A	1079	978	6.68
21	A	996	903	7.12
22	A	968	877	10.34
23	A	951	862	9.52
24	A	873	791	5.72
25	A	741	672	9.78
26	A	697	632	6.15
27	A	584	529	6.50
28	A	534	484	6.31
29	A	215	195	2.39
30	A	153	138	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.879	-0.009	0.002
C2	-0.019	1.200	0.165
C3	-1.395	0.661	-0.213
C4	-1.248	-0.821	0.125
O5	0.130	-1.108	-0.043
O6	2.051	-0.031	-0.071
H7	0.338	2.018	-0.440
H8	0.029	1.505	1.204
H9	-1.572	0.786	-1.273
H10	-2.210	1.126	0.322
H11	-1.806	-1.475	-0.526
H12	-1.522	-1.033	1.151

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5146	2.3805	2.2801	1.3309	1.1744	2.1439	2.1113	2.8749	3.3067	3.1047	2.8519
C2	1.5146		1.5248	2.3656	2.3217	2.4201	1.0782	1.0842	2.1559	2.1977	3.2900	2.8663
C3	2.3805	1.5248		1.5279	2.3418	3.5178	2.2128	2.1782	1.0825	1.0800	2.1979	2.1784
C4	2.2801	2.3656	1.5279		1.4170	3.3976	3.3011	2.8643	2.1553	2.1816	1.0782	1.0829
O5	1.3309	2.3217	2.3418	1.4170		2.2023	3.1579	2.8968	2.8276	3.2559	2.0288	2.0399
O6	1.1744	2.4201	3.5178	3.3976	2.2023		2.6964	2.8415	3.9035	4.4330	4.1435	3.9067
H7	2.1439	1.0782	2.2128	3.3011	3.1579	2.6964		1.7495	2.4205	2.8052	4.0997	3.9114
H8	2.1113	1.0842	2.1782	2.8643	2.8968	2.8415	1.7495		3.0353	2.4357	3.9035	2.9743
H9	2.8749	2.1559	1.0825	2.1553	2.8276	3.9035	2.4205	3.0353		1.7517	2.3932	3.0313
H10	3.3067	2.1977	1.0800	2.1816	3.2559	4.4330	2.8052	2.4357	1.7517		2.7657	2.4130
H11	3.1047	3.2900	2.1979	1.0782	2.0288	4.1435	4.0997	3.9035	2.3932	2.7657		1.7573
H12	2.8519	2.8663	2.1784	1.0829	2.0399	3.9067	3.9114	2.9743	3.0313	2.4130	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.115	C1	C2	H7	110.428
C1	C2	H8	107.513	C1	O5	C4	112.108
C2	C1	O5	109.190	C2	C1	O6	127.871
C2	C3	C4	101.597	C2	C3	H9	110.404
C2	C3	H10	113.981	C3	C2	H7	115.371
C3	C2	H8	112.102	C3	C4	O5	105.285
C3	C4	H11	113.883	C3	C4	H12	111.972
C4	C3	H9	110.138	C4	C3	H10	112.419
O5	C1	O6	122.938	O5	C4	H11	108.027
O5	C4	H12	108.631	H7	C2	H8	108.005
H9	C3	H10	108.196	H11	C4	H12	108.810

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

using model chemistry: HF/Def2TZVPP

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	0.438
2	C	-0.080
3	C	-0.111
4	C	0.140
5	O	-0.341
6	O	-0.421
7	H	0.076
8	H	0.068
9	H	0.060
10	H	0.061
11	H	0.061
12	H	0.051

	x	y	z	Total
	-4.748	1.604	0.427	5.030
CHELPG
AIM
ESP

	x	y	z
x	8.103	0.288	-0.057
y	0.288	6.703	0.008
z	-0.057	0.008	5.697

<r²>	137.593
(<r²>)^1/2	11.730

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

using model chemistry: HF/Def2TZVPP

States and conformations

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