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	hartrees
Energy at 0K	-306.185087
Energy at 298.15K
HF Energy	-306.185087
Nuclear repulsion energy	241.281976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3032	5.98
2	A	3162	3018	19.61
3	A	3151	3007	17.74
4	A	3099	2957	18.57
5	A	3088	2947	4.83
6	A	3069	2929	42.46
7	A	1925	1837	385.27
8	A	1537	1466	0.67
9	A	1506	1437	7.08
10	A	1470	1403	8.95
11	A	1411	1347	26.00
12	A	1355	1293	3.17
13	A	1316	1255	16.54
14	A	1268	1210	10.89
15	A	1233	1176	41.84
16	A	1204	1149	16.80
17	A	1202	1147	167.88
18	A	1106	1056	49.43
19	A	1094	1044	31.88
20	A	1026	979	14.47
21	A	955	912	3.27
22	A	906	865	8.97
23	A	890	850	9.88
24	A	821	784	4.10
25	A	691	660	5.21
26	A	642	613	4.75
27	A	531	507	2.89
28	A	492	470	3.81
29	A	211	202	2.09
30	A	153	146	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.883	-0.002	0.003
C2	-0.029	1.201	0.173
C3	-1.397	0.665	-0.225
C4	-1.260	-0.816	0.131
O5	0.125	-1.128	-0.046
O6	2.079	-0.028	-0.073
H7	0.338	2.039	-0.421
H8	0.007	1.501	1.227
H9	-1.552	0.779	-1.302
H10	-2.233	1.142	0.291
H11	-1.838	-1.483	-0.512
H12	-1.532	-1.012	1.176

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5188	2.3860	2.2956	1.3582	1.1986	2.1548	2.1268	2.8708	3.3313	3.1403	2.8682
C2	1.5188		1.5226	2.3638	2.3446	2.4521	1.0906	1.0967	2.1617	2.2083	3.3087	2.8573
C3	2.3860	1.5226		1.5290	2.3584	3.5472	2.2223	2.1859	1.0944	1.0920	2.2110	2.1885
C4	2.2956	2.3638	1.5290		1.4306	3.4363	3.3184	2.8590	2.1647	2.1920	1.0918	1.0970
O5	1.3582	2.3446	2.3584	1.4306		2.2420	3.1966	2.9231	2.8338	3.2901	2.0488	2.0620
O6	1.1986	2.4521	3.5472	3.4363	2.2420		2.7250	2.8845	3.9171	4.4823	4.2012	3.9453
H7	2.1548	1.0906	2.2223	3.3184	3.1966	2.7250		1.7654	2.4361	2.8149	4.1413	3.9187
H8	2.1268	1.0967	2.1859	2.8590	2.9231	2.8845	1.7654		3.0573	2.4541	3.9153	2.9469
H9	2.8708	2.1617	1.0944	2.1647	2.8338	3.9171	2.4361	3.0573		1.7700	2.4137	3.0575
H10	3.3313	2.2083	1.0920	2.1920	3.2901	4.4823	2.8149	2.4541	1.7700		2.7726	2.4310
H11	3.1403	3.3087	2.2110	1.0918	2.0488	4.2012	4.1413	3.9153	2.4137	2.7726		1.7783
H12	2.8682	2.8573	2.1885	1.0970	2.0620	3.9453	3.9187	2.9469	3.0575	2.4310	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.348	C1	C2	H7	110.252
C1	C2	H8	107.711	C1	O5	C4	110.781
C2	C1	O5	109.034	C2	C1	O6	128.549
C2	C3	C4	101.537	C2	C3	H9	110.314
C2	C3	H10	114.252	C3	C2	H7	115.520
C3	C2	H8	112.112	C3	C4	O5	105.615
C3	C4	H11	114.008	C3	C4	H12	111.843
C4	C3	H9	110.100	C4	C3	H10	112.430
O5	C1	O6	122.415	O5	C4	H11	107.874
O5	C4	H12	108.609	H7	C2	H8	107.625
H9	C3	H10	108.100	H11	C4	H12	108.666

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

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

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	0.623
2	C	-0.360
3	C	-0.299
4	C	0.003
5	O	-0.456
6	O	-0.458
7	H	0.176
8	H	0.174
9	H	0.158
10	H	0.147
11	H	0.151
12	H	0.142

	x	y	z	Total
	-4.241	1.484	0.401	4.511
CHELPG
AIM
ESP

	x	y	z
x	7.898	0.458	-0.106
y	0.458	6.305	0.025
z	-0.106	0.025	5.328

<r²>	139.008
(<r²>)^1/2	11.790

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

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

States and conformations

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