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	hartrees
Energy at 0K	-306.219335
Energy at 298.15K
HF Energy	-306.219335
Nuclear repulsion energy	241.021929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3048	7.75
2	A	3155	3036	21.38
3	A	3145	3026	13.60
4	A	3090	2973	19.76
5	A	3080	2964	5.33
6	A	3066	2950	41.35
7	A	1875	1804	436.72
8	A	1509	1452	1.27
9	A	1481	1425	8.77
10	A	1444	1389	8.84
11	A	1388	1336	27.02
12	A	1334	1284	3.83
13	A	1297	1248	19.72
14	A	1253	1206	7.81
15	A	1218	1172	40.67
16	A	1190	1145	2.13
17	A	1186	1141	165.25
18	A	1094	1053	60.36
19	A	1083	1042	24.23
20	A	1017	979	17.73
21	A	955	919	4.00
22	A	895	861	9.35
23	A	882	849	15.18
24	A	816	785	4.03
25	A	687	661	4.29
26	A	642	618	4.77
27	A	534	514	3.16
28	A	492	473	3.84
29	A	205	197	1.73
30	A	148	143	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-0.001	0.003
C2	-0.026	1.202	0.164
C3	-1.401	0.666	-0.215
C4	-1.264	-0.817	0.128
O5	0.127	-1.129	-0.048
O6	2.080	-0.030	-0.068
H7	0.340	2.032	-0.448
H8	0.025	1.515	1.217
H9	-1.576	0.791	-1.291
H10	-2.228	1.141	0.325
H11	-1.836	-1.482	-0.528
H12	-1.534	-1.027	1.174

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5158	2.3886	2.2994	1.3584	1.2000	2.1524	2.1231	2.8894	3.3290	3.1409	2.8743
C2	1.5158		1.5236	2.3686	2.3453	2.4504	1.0943	1.1001	2.1659	2.2092	3.3104	2.8747
C3	2.3886	1.5236		1.5283	2.3629	3.5526	2.2250	2.1917	1.0978	1.0958	2.2137	2.1937
C4	2.2994	2.3686	1.5283		1.4360	3.4407	3.3199	2.8784	2.1671	2.1912	1.0952	1.1003
O5	1.3584	2.3453	2.3629	1.4360		2.2412	3.1935	2.9325	2.8518	3.2917	2.0515	2.0641
O6	1.2000	2.4504	3.5526	3.4407	2.2412		2.7247	2.8745	3.9418	4.4815	4.2019	3.9494
H7	2.1524	1.0943	2.2250	3.3199	3.1935	2.7247		1.7721	2.4340	2.8260	4.1340	3.9372
H8	2.1231	1.1001	2.1917	2.8784	2.9325	2.8745	1.7721		3.0628	2.4520	3.9356	2.9823
H9	2.8894	2.1659	1.0978	2.1671	2.8518	3.9418	2.4340	3.0628		1.7771	2.4114	3.0629
H10	3.3290	2.2092	1.0958	2.1912	3.2917	4.4815	2.8260	2.4520	1.7771		2.7853	2.4295
H11	3.1409	3.3104	2.2137	1.0952	2.0515	4.2019	4.1340	3.9356	2.4114	2.7853		1.7867
H12	2.8743	2.8747	2.1937	1.1003	2.0641	3.9494	3.9372	2.9823	3.0629	2.4295	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.603	C1	C2	H7	110.058
C1	C2	H8	107.442	C1	O5	C4	110.720
C2	C1	O5	109.250	C2	C1	O6	128.542
C2	C3	C4	101.813	C2	C3	H9	110.369
C2	C3	H10	113.999	C3	C2	H7	115.430
C3	C2	H8	112.293	C3	C4	O5	105.672
C3	C4	H11	114.074	C3	C4	H12	112.114
C4	C3	H9	110.151	C4	C3	H10	112.192
O5	C1	O6	122.208	O5	C4	H11	107.529
O5	C4	H12	108.217	H7	C2	H8	107.713
H9	C3	H10	108.217	H11	C4	H12	108.941

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	0.691
2	C	0.342
3	C	0.564
4	C	1.072
5	O	-0.598
6	O	-0.594
7	H	-0.196
8	H	-0.162
9	H	-0.306
10	H	-0.201
11	H	-0.295
12	H	-0.318

	x	y	z	Total
	-4.482	1.522	0.397	4.750
CHELPG
AIM
ESP

	x	y	z
x	9.382	0.321	-0.079
y	0.321	7.800	0.026
z	-0.079	0.026	6.343

<r²>	139.830
(<r²>)^1/2	11.825

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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