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	hartrees
Energy at 0K	-306.291769
Energy at 298.15K
HF Energy	-306.291769
Nuclear repulsion energy	241.866921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3032	5.53
2	A	3138	3018	19.10
3	A	3128	3008	15.48
4	A	3079	2961	18.64
5	A	3068	2951	4.22
6	A	3053	2936	38.14
7	A	1881	1809	444.02
8	A	1523	1465	1.63
9	A	1494	1437	7.91
10	A	1458	1402	9.30
11	A	1401	1347	22.45
12	A	1345	1294	1.76
13	A	1308	1258	11.28
14	A	1266	1217	9.11
15	A	1227	1180	25.31
16	A	1200	1155	2.18
17	A	1189	1144	198.72
18	A	1100	1058	27.67
19	A	1087	1045	60.80
20	A	1022	983	15.52
21	A	952	916	3.81
22	A	899	865	9.66
23	A	885	851	14.28
24	A	816	785	4.00
25	A	691	665	4.50
26	A	643	618	4.68
27	A	535	514	3.05
28	A	495	476	3.45
29	A	204	196	1.69
30	A	148	142	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-0.002	0.003
C2	-0.025	1.199	0.164
C3	-1.397	0.664	-0.214
C4	-1.259	-0.816	0.127
O5	0.127	-1.125	-0.046
O6	2.072	-0.029	-0.069
H7	0.337	2.027	-0.441
H8	0.024	1.508	1.212
H9	-1.571	0.789	-1.284
H10	-2.220	1.136	0.319
H11	-1.830	-1.474	-0.525
H12	-1.533	-1.024	1.165

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5138	2.3840	2.2939	1.3539	1.1932	2.1471	2.1164	2.8808	3.3193	3.1306	2.8676
C2	1.5138		1.5196	2.3625	2.3381	2.4421	1.0874	1.0935	2.1576	2.2009	3.2981	2.8659
C3	2.3840	1.5196		1.5250	2.3562	3.5409	2.2162	2.1828	1.0911	1.0887	2.2044	2.1845
C4	2.2939	2.3625	1.5250		1.4307	3.4291	3.3087	2.8678	2.1591	2.1838	1.0884	1.0935
O5	1.3539	2.3381	2.3562	1.4307		2.2333	3.1831	2.9199	2.8423	3.2792	2.0447	2.0563
O6	1.1932	2.4421	3.5409	3.4291	2.2333		2.7161	2.8638	3.9270	4.4649	4.1865	3.9382
H7	2.1471	1.0874	2.2162	3.3087	3.1831	2.7161		1.7599	2.4257	2.8120	4.1181	3.9215
H8	2.1164	1.0935	2.1828	2.8678	2.9199	2.8638	1.7599		3.0484	2.4434	3.9180	2.9728
H9	2.8808	2.1576	1.0911	2.1591	2.8423	3.9270	2.4257	3.0484		1.7647	2.4010	3.0473
H10	3.3193	2.2009	1.0887	2.1838	3.2792	4.4649	2.8120	2.4434	1.7647		2.7714	2.4195
H11	3.1306	3.2981	2.2044	1.0884	2.0447	4.1865	4.1181	3.9180	2.4010	2.7714		1.7741
H12	2.8676	2.8659	2.1845	1.0935	2.0563	3.9382	3.9215	2.9728	3.0473	2.4195	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.616	C1	C2	H7	110.187
C1	C2	H8	107.434	C1	O5	C4	110.898
C2	C1	O5	109.112	C2	C1	O6	128.495
C2	C3	C4	101.783	C2	C3	H9	110.393
C2	C3	H10	114.072	C3	C2	H7	115.445
C3	C2	H8	112.269	C3	C4	O5	105.675
C3	C4	H11	113.973	C3	C4	H12	112.021
C4	C3	H9	110.133	C4	C3	H10	112.264
O5	C1	O6	122.392	O5	C4	H11	107.749
O5	C4	H12	108.367	H7	C2	H8	107.599
H9	C3	H10	108.103	H11	C4	H12	108.799

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

using model chemistry: HSEh1PBE/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	0.428
2	C	-0.216
3	C	-0.354
4	C	-0.138
5	O	-0.309
6	O	-0.639
7	H	0.208
8	H	0.158
9	H	0.168
10	H	0.230
11	H	0.256
12	H	0.208

	x	y	z	Total
	-4.437	1.497	0.394	4.699
CHELPG
AIM
ESP

	x	y	z
x	9.271	0.312	-0.072
y	0.312	7.755	0.023
z	-0.072	0.023	6.312

<r²>	138.978
(<r²>)^1/2	11.789

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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