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	hartrees
Energy at 0K	-304.733454
Energy at 298.15K
HF Energy	-304.733454
Nuclear repulsion energy	238.496635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3049	7.77
2	A	3187	3043	13.10
3	A	3179	3034	7.83
4	A	3120	2978	13.26
5	A	3099	2959	32.32
6	A	3098	2957	2.96
7	A	1870	1785	285.52
8	A	1572	1501	0.92
9	A	1545	1475	9.19
10	A	1513	1445	14.27
11	A	1397	1334	1.61
12	A	1386	1323	1.26
13	A	1345	1284	8.16
14	A	1288	1230	6.73
15	A	1244	1188	4.26
16	A	1206	1151	3.06
17	A	1143	1092	173.90
18	A	1120	1069	53.74
19	A	1051	1003	23.16
20	A	1009	963	50.51
21	A	944	901	2.46
22	A	914	872	13.65
23	A	891	851	17.99
24	A	793	757	6.08
25	A	683	652	6.50
26	A	638	609	3.86
27	A	533	509	2.01
28	A	480	458	2.61
29	A	216	206	3.78
30	A	151	144	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.898	0.003	0.005
C2	-0.029	1.207	0.191
C3	-1.397	0.675	-0.251
C4	-1.297	-0.812	0.141
O5	0.122	-1.153	-0.044
O6	2.106	-0.030	-0.079
H7	0.339	2.057	-0.383
H8	-0.032	1.473	1.256
H9	-1.498	0.765	-1.336
H10	-2.238	1.172	0.234
H11	-1.882	-1.475	-0.494
H12	-1.562	-0.964	1.191

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5299	2.4044	2.3453	1.3927	1.2117	2.1629	2.1417	2.8485	3.3543	3.1878	2.8970
C2	1.5299		1.5333	2.3849	2.3758	2.4817	1.0897	1.0971	2.1645	2.2103	3.3312	2.8398
C3	2.4044	1.5333		1.5410	2.3854	3.5773	2.2227	2.1839	1.0936	1.0906	2.2171	2.1894
C4	2.3453	2.3849	1.5410		1.4713	3.4986	3.3439	2.8397	2.1701	2.1983	1.0887	1.0939
O5	1.3927	2.3758	2.3854	1.4713		2.2793	3.2343	2.9333	2.8231	3.3248	2.0797	2.0971
O6	1.2117	2.4817	3.5773	3.4986	2.2793		2.7513	2.9341	3.8983	4.5183	4.2620	3.9921
H7	2.1629	1.0897	2.2227	3.3439	3.2343	2.7513		1.7790	2.4388	2.7935	4.1733	3.9011
H8	2.1417	1.0971	2.1839	2.8397	2.9333	2.9341	1.7790		3.0602	2.4501	3.8954	2.8781
H9	2.8485	2.1645	1.0936	2.1701	2.8231	3.8983	2.4388	3.0602		1.7825	2.4234	3.0631
H10	3.3543	2.2103	1.0906	2.1983	3.3248	4.5183	2.7935	2.4501	1.7825		2.7683	2.4373
H11	3.1878	3.3312	2.2171	1.0887	2.0797	4.2620	4.1733	3.8954	2.4234	2.7683		1.7904
H12	2.8970	2.8398	2.1894	1.0939	2.0971	3.9921	3.9011	2.8781	3.0631	2.4373	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.431	C1	C2	H7	110.184
C1	C2	H8	108.099	C1	O5	C4	109.914
C2	C1	O5	108.673	C2	C1	O6	129.341
C2	C3	C4	101.751	C2	C3	H9	109.842
C2	C3	H10	113.714	C3	C2	H7	114.807
C3	C2	H8	111.166	C3	C4	O5	104.702
C3	C4	H11	113.831	C3	C4	H12	111.262
C4	C3	H9	109.747	C4	C3	H10	112.169
O5	C1	O6	121.981	O5	C4	H11	107.721
O5	C4	H12	108.780	H7	C2	H8	108.879
H9	C3	H10	109.387	H11	C4	H12	110.235

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

using model chemistry: mPW1PW91/3-21G

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	0.696
2	C	-0.561
3	C	-0.490
4	C	-0.184
5	O	-0.500
6	O	-0.481
7	H	0.270
8	H	0.270
9	H	0.252
10	H	0.240
11	H	0.251
12	H	0.238

	x	y	z	Total
	-4.272	1.773	0.467	4.649
CHELPG
AIM
ESP

	x	y	z
x	7.482	0.501	-0.139
y	0.501	5.732	0.037
z	-0.139	0.037	4.783

<r²>	141.668
(<r²>)^1/2	11.902

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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