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	hartrees
Energy at 0K	-306.195913
Energy at 298.15K
HF Energy	-306.195913
Nuclear repulsion energy	241.141431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3030	5.11
2	A	3161	3018	21.66
3	A	3152	3009	13.17
4	A	3094	2955	20.69
5	A	3085	2946	4.87
6	A	3074	2935	39.90
7	A	1893	1808	454.99
8	A	1529	1460	1.13
9	A	1501	1433	9.09
10	A	1464	1398	10.13
11	A	1405	1342	25.93
12	A	1350	1289	2.21
13	A	1313	1254	15.98
14	A	1265	1208	13.00
15	A	1229	1173	36.90
16	A	1201	1147	5.32
17	A	1199	1145	194.74
18	A	1102	1053	31.09
19	A	1090	1041	54.72
20	A	1024	978	17.89
21	A	953	910	3.93
22	A	904	863	9.51
23	A	889	849	12.25
24	A	820	783	4.46
25	A	688	657	4.73
26	A	643	614	4.87
27	A	534	509	3.36
28	A	491	469	3.54
29	A	209	199	2.32
30	A	151	144	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-0.003	0.003
C2	-0.026	1.201	0.168
C3	-1.399	0.666	-0.220
C4	-1.264	-0.816	0.130
O5	0.125	-1.128	-0.048
O6	2.080	-0.029	-0.070
H7	0.339	2.034	-0.435
H8	0.017	1.508	1.220
H9	-1.565	0.786	-1.295
H10	-2.229	1.142	0.307
H11	-1.836	-1.483	-0.517
H12	-1.530	-1.019	1.175

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5174	2.3874	2.2981	1.3566	1.2011	2.1530	2.1244	2.8802	3.3288	3.1386	2.8675
C2	1.5174		1.5238	2.3673	2.3441	2.4517	1.0910	1.0969	2.1639	2.2077	3.3094	2.8646
C3	2.3874	1.5238		1.5290	2.3602	3.5515	2.2227	2.1887	1.0947	1.0924	2.2128	2.1912
C4	2.2981	2.3673	1.5290		1.4345	3.4412	3.3187	2.8694	2.1657	2.1909	1.0915	1.0966
O5	1.3566	2.3441	2.3602	1.4345		2.2426	3.1927	2.9273	2.8417	3.2897	2.0482	2.0605
O6	1.2011	2.4517	3.5515	3.4412	2.2426		2.7246	2.8787	3.9315	4.4818	4.2018	3.9451
H7	2.1530	1.0910	2.2227	3.3187	3.1927	2.7246		1.7658	2.4345	2.8179	4.1366	3.9252
H8	2.1244	1.0969	2.1887	2.8694	2.9273	2.8787	1.7658		3.0586	2.4523	3.9246	2.9641
H9	2.8802	2.1639	1.0947	2.1657	2.8417	3.9315	2.4345	3.0586		1.7706	2.4138	3.0594
H10	3.3288	2.2077	1.0924	2.1909	3.2897	4.4818	2.8179	2.4523	1.7706		2.7794	2.4321
H11	3.1386	3.3094	2.2128	1.0915	2.0482	4.2018	4.1366	3.9246	2.4138	2.7794		1.7804
H12	2.8675	2.8646	2.1912	1.0966	2.0605	3.9451	3.9252	2.9641	3.0594	2.4321	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.445	C1	C2	H7	110.189
C1	C2	H8	107.613	C1	O5	C4	110.815
C2	C1	O5	109.170	C2	C1	O6	128.430
C2	C3	C4	101.690	C2	C3	H9	110.383
C2	C3	H10	114.086	C3	C2	H7	115.444
C3	C2	H8	112.244	C3	C4	O5	105.532
C3	C4	H11	114.181	C3	C4	H12	112.088
C4	C3	H9	110.158	C4	C3	H10	112.323
O5	C1	O6	122.398	O5	C4	H11	107.586
O5	C4	H12	108.249	H7	C2	H8	107.626
H9	C3	H10	108.106	H11	C4	H12	108.910

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.347
2	C	-0.246
3	C	-0.353
4	C	-0.119
5	O	-0.290
6	O	-0.465
7	H	0.207
8	H	0.208
9	H	0.190
10	H	0.180
11	H	0.173
12	H	0.169

	x	y	z	Total
	-4.639	1.635	0.434	4.938
CHELPG
AIM
ESP

	x	y	z
x	8.874	0.372	-0.098
y	0.372	7.231	0.035
z	-0.098	0.035	5.935

<r²>	139.735
(<r²>)^1/2	11.821

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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