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	hartrees
Energy at 0K	-306.463527
Energy at 298.15K
HF Energy	-306.463527
Nuclear repulsion energy	241.055234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3040	8.70
2	A	3161	3029	21.54
3	A	3151	3020	13.53
4	A	3096	2967	20.10
5	A	3087	2958	5.50
6	A	3074	2945	41.72
7	A	1877	1798	436.35
8	A	1516	1453	1.16
9	A	1488	1426	8.44
10	A	1450	1390	8.65
11	A	1393	1335	26.37
12	A	1339	1283	3.69
13	A	1301	1246	18.86
14	A	1257	1205	7.78
15	A	1222	1171	38.06
16	A	1194	1144	1.94
17	A	1189	1139	171.23
18	A	1097	1051	53.06
19	A	1086	1040	31.24
20	A	1020	977	17.51
21	A	956	916	4.08
22	A	897	860	8.29
23	A	883	846	15.85
24	A	817	783	4.09
25	A	688	659	4.29
26	A	643	617	4.89
27	A	536	514	3.23
28	A	492	472	3.86
29	A	205	196	1.76
30	A	148	142	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.883	-0.001	0.003
C2	-0.025	1.203	0.162
C3	-1.401	0.666	-0.213
C4	-1.263	-0.818	0.127
O5	0.127	-1.129	-0.047
O6	2.080	-0.030	-0.068
H7	0.338	2.030	-0.452
H8	0.027	1.518	1.214
H9	-1.581	0.793	-1.287
H10	-2.226	1.139	0.330
H11	-1.834	-1.481	-0.531
H12	-1.535	-1.031	1.170

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5161	2.3892	2.2994	1.3579	1.1996	2.1519	2.1228	2.8920	3.3273	3.1388	2.8750
C2	1.5161		1.5240	2.3699	2.3456	2.4500	1.0931	1.0989	2.1654	2.2080	3.3092	2.8779
C3	2.3892	1.5240		1.5286	2.3634	3.5529	2.2237	2.1912	1.0966	1.0947	2.2128	2.1933
C4	2.2994	2.3699	1.5286		1.4357	3.4402	3.3186	2.8816	2.1668	2.1905	1.0940	1.0990
O5	1.3579	2.3456	2.3634	1.4357		2.2403	3.1917	2.9336	2.8543	3.2900	2.0503	2.0627
O6	1.1996	2.4500	3.5529	3.4402	2.2403		2.7248	2.8728	3.9449	4.4793	4.1993	3.9496
H7	2.1519	1.0931	2.2237	3.3186	3.1917	2.7248		1.7703	2.4314	2.8251	4.1293	3.9384
H8	2.1228	1.0989	2.1912	2.8816	2.9336	2.8728	1.7703		3.0603	2.4496	3.9368	2.9897
H9	2.8920	2.1654	1.0966	2.1668	2.8543	3.9449	2.4314	3.0603		1.7751	2.4094	3.0606
H10	3.3273	2.2080	1.0947	2.1905	3.2900	4.4793	2.8251	2.4496	1.7751		2.7853	2.4277
H11	3.1388	3.3092	2.2128	1.0940	2.0503	4.1993	4.1293	3.9368	2.4094	2.7853		1.7846
H12	2.8750	2.8779	2.1933	1.0990	2.0627	3.9496	3.9384	2.9897	3.0606	2.4277	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.611	C1	C2	H7	110.063
C1	C2	H8	107.469	C1	O5	C4	110.765
C2	C1	O5	109.277	C2	C1	O6	128.518
C2	C3	C4	101.857	C2	C3	H9	110.384
C2	C3	H10	113.955	C3	C2	H7	115.369
C3	C2	H8	112.307	C3	C4	O5	105.701
C3	C4	H11	114.043	C3	C4	H12	112.140
C4	C3	H9	110.166	C4	C3	H10	112.175
O5	C1	O6	122.205	O5	C4	H11	107.518
O5	C4	H12	108.207	H7	C2	H8	107.725
H9	C3	H10	108.208	H11	C4	H12	108.937

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

using model chemistry: mPW1PW91/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	0.697
2	C	0.287
3	C	0.507
4	C	1.025
5	O	-0.598
6	O	-0.600
7	H	-0.168
8	H	-0.133
9	H	-0.279
10	H	-0.173
11	H	-0.272
12	H	-0.293

	x	y	z	Total
	-4.498	1.527	0.397	4.766
CHELPG
AIM
ESP

	x	y	z
x	9.319	0.318	-0.077
y	0.318	7.741	0.024
z	-0.077	0.024	6.287

<r²>	139.759
(<r²>)^1/2	11.822

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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