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	hartrees
Energy at 0K	-306.451461
Energy at 298.15K
HF Energy	-306.451461
Nuclear repulsion energy	241.237708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3026	13.08
2	A	3134	3017	31.47
3	A	3123	3006	17.72
4	A	3070	2955	26.13
5	A	3059	2945	7.45
6	A	3051	2937	45.61
7	A	1890	1819	411.60
8	A	1537	1480	0.94
9	A	1507	1451	8.83
10	A	1473	1419	10.20
11	A	1406	1354	16.34
12	A	1352	1301	0.99
13	A	1313	1264	10.49
14	A	1272	1225	8.65
15	A	1229	1183	16.31
16	A	1208	1163	1.98
17	A	1177	1133	219.66
18	A	1104	1062	14.65
19	A	1080	1040	73.71
20	A	1019	981	18.93
21	A	949	913	3.61
22	A	903	869	8.90
23	A	883	850	16.89
24	A	813	783	4.56
25	A	687	661	4.69
26	A	641	617	4.71
27	A	534	514	2.77
28	A	492	474	3.37
29	A	211	203	2.34
30	A	152	146	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.886	-0.002	0.003
C2	-0.029	1.201	0.171
C3	-1.399	0.665	-0.224
C4	-1.261	-0.817	0.131
O5	0.127	-1.130	-0.046
O6	2.077	-0.027	-0.072
H7	0.336	2.039	-0.423
H8	0.008	1.505	1.224
H9	-1.557	0.781	-1.300
H10	-2.233	1.142	0.294
H11	-1.835	-1.485	-0.512
H12	-1.529	-1.015	1.175

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5206	2.3902	2.3000	1.3603	1.1940	2.1563	2.1288	2.8767	3.3343	3.1408	2.8692
C2	1.5206		1.5234	2.3651	2.3463	2.4501	1.0899	1.0961	2.1623	2.2082	3.3083	2.8587
C3	2.3902	1.5234		1.5292	2.3615	3.5469	2.2219	2.1866	1.0938	1.0916	2.2122	2.1895
C4	2.3000	2.3651	1.5292		1.4339	3.4365	3.3186	2.8631	2.1649	2.1923	1.0903	1.0956
O5	1.3603	2.3463	2.3615	1.4339		2.2405	3.1980	2.9274	2.8384	3.2928	2.0469	2.0605
O6	1.1940	2.4501	3.5469	3.4365	2.2405		2.7249	2.8825	3.9196	4.4805	4.1975	3.9417
H7	2.1563	1.0899	2.2219	3.3186	3.1980	2.7249		1.7620	2.4357	2.8134	4.1398	3.9192
H8	2.1288	1.0961	2.1866	2.8631	2.9274	2.8825	1.7620		3.0565	2.4535	3.9181	2.9529
H9	2.8767	2.1623	1.0938	2.1649	2.8384	3.9196	2.4357	3.0565		1.7680	2.4151	3.0577
H10	3.3343	2.2082	1.0916	2.1923	3.2928	4.4805	2.8134	2.4535	1.7680		2.7765	2.4341
H11	3.1408	3.3083	2.2122	1.0903	2.0469	4.1975	4.1398	3.9181	2.4151	2.7765		1.7772
H12	2.8692	2.8587	2.1895	1.0956	2.0605	3.9417	3.9192	2.9529	3.0577	2.4341	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.479	C1	C2	H7	110.289
C1	C2	H8	107.782	C1	O5	C4	110.773
C2	C1	O5	108.937	C2	C1	O6	128.595
C2	C3	C4	101.570	C2	C3	H9	110.341
C2	C3	H10	114.212	C3	C2	H7	115.475
C3	C2	H8	112.151	C3	C4	O5	105.642
C3	C4	H11	114.191	C3	C4	H12	112.003
C4	C3	H9	110.144	C4	C3	H10	112.478
O5	C1	O6	122.467	O5	C4	H11	107.592
O5	C4	H12	108.351	H7	C2	H8	107.417
H9	C3	H10	108.001	H11	C4	H12	108.786

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

using model chemistry: B3PW91/6-311G*

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	0.441
2	C	-0.581
3	C	-0.497
4	C	-0.220
5	O	-0.285
6	O	-0.325
7	H	0.264
8	H	0.258
9	H	0.243
10	H	0.240
11	H	0.236
12	H	0.225

	x	y	z	Total
	-4.269	1.504	0.406	4.544
CHELPG
AIM
ESP

	x	y	z
x	8.161	0.447	-0.083
y	0.447	6.632	0.018
z	-0.083	0.018	5.495

<r²>	139.315
(<r²>)^1/2	11.803

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

using model chemistry: B3PW91/6-311G*

States and conformations

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