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	hartrees
Energy at 0K	-306.265712
Energy at 298.15K
HF Energy	-306.265712
Nuclear repulsion energy	241.908384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3031	5.40
2	A	3139	3018	17.93
3	A	3128	3008	15.63
4	A	3079	2960	18.17
5	A	3069	2951	4.01
6	A	3053	2935	37.87
7	A	1883	1811	444.21
8	A	1522	1464	1.71
9	A	1493	1435	8.09
10	A	1456	1400	9.34
11	A	1401	1347	23.44
12	A	1345	1293	1.95
13	A	1307	1257	12.36
14	A	1266	1217	9.54
15	A	1227	1180	29.67
16	A	1200	1154	2.04
17	A	1192	1146	193.61
18	A	1101	1058	44.69
19	A	1090	1048	43.18
20	A	1023	984	14.57
21	A	954	917	3.59
22	A	899	864	10.05
23	A	885	851	12.95
24	A	817	786	3.96
25	A	692	665	4.54
26	A	642	618	4.63
27	A	534	514	2.97
28	A	495	476	3.51
29	A	204	197	1.70
30	A	148	142	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.881	-0.002	0.003
C2	-0.026	1.199	0.165
C3	-1.397	0.664	-0.215
C4	-1.258	-0.816	0.127
O5	0.127	-1.125	-0.046
O6	2.072	-0.029	-0.069
H7	0.337	2.027	-0.440
H8	0.023	1.507	1.213
H9	-1.570	0.787	-1.286
H10	-2.221	1.135	0.318
H11	-1.830	-1.475	-0.524
H12	-1.531	-1.023	1.166

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5137	2.3832	2.2922	1.3534	1.1934	2.1472	2.1164	2.8793	3.3192	3.1299	2.8657
C2	1.5137		1.5194	2.3614	2.3379	2.4421	1.0877	1.0939	2.1577	2.2011	3.2980	2.8639
C3	2.3832	1.5194		1.5248	2.3556	3.5402	2.2165	2.1828	1.0915	1.0891	2.2044	2.1844
C4	2.2922	2.3614	1.5248		1.4297	3.4276	3.3085	2.8660	2.1592	2.1840	1.0889	1.0939
O5	1.3534	2.3379	2.3556	1.4297		2.2329	3.1834	2.9193	2.8409	3.2792	2.0443	2.0560
O6	1.1934	2.4421	3.5402	3.4276	2.2329		2.7160	2.8642	3.9254	4.4650	4.1860	3.9363
H7	2.1472	1.0877	2.2165	3.3085	3.1834	2.7160		1.7608	2.4265	2.8125	4.1192	3.9203
H8	2.1164	1.0939	2.1828	2.8660	2.9193	2.8642	1.7608		3.0492	2.4440	3.9169	2.9691
H9	2.8793	2.1577	1.0915	2.1592	2.8409	3.9254	2.4265	3.0492		1.7655	2.4016	3.0480
H10	3.3192	2.2011	1.0891	2.1840	3.2792	4.4650	2.8125	2.4440	1.7655		2.7709	2.4197
H11	3.1299	3.2980	2.2044	1.0889	2.0443	4.1860	4.1192	3.9169	2.4016	2.7709		1.7748
H12	2.8657	2.8639	2.1844	1.0939	2.0560	3.9363	3.9203	2.9691	3.0480	2.4197	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.578	C1	C2	H7	110.185
C1	C2	H8	107.419	C1	O5	C4	110.867
C2	C1	O5	109.133	C2	C1	O6	128.489
C2	C3	C4	101.740	C2	C3	H9	110.397
C2	C3	H10	114.080	C3	C2	H7	115.470
C3	C2	H8	112.269	C3	C4	O5	105.697
C3	C4	H11	113.959	C3	C4	H12	111.998
C4	C3	H9	110.134	C4	C3	H10	112.267
O5	C1	O6	122.376	O5	C4	H11	107.754
O5	C4	H12	108.384	H7	C2	H8	107.624
H9	C3	H10	108.127	H11	C4	H12	108.794

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	0.398
2	C	-0.250
3	C	-0.389
4	C	-0.191
5	O	-0.292
6	O	-0.624
7	H	0.229
8	H	0.177
9	H	0.187
10	H	0.250
11	H	0.279
12	H	0.227

	x	y	z	Total
	-4.435	1.494	0.395	4.697
CHELPG
AIM
ESP

	x	y	z
x	9.262	0.311	-0.072
y	0.311	7.748	0.023
z	-0.072	0.023	6.310

<r²>	138.913
(<r²>)^1/2	11.786

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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