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	hartrees
Energy at 0K	-306.535910
Energy at 298.15K
HF Energy	-306.535910
Nuclear repulsion energy	241.916880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3165	6.26
2	A	3148	3148	21.17
3	A	3138	3138	15.22
4	A	3089	3089	18.60
5	A	3080	3080	5.18
6	A	3061	3061	39.37
7	A	1889	1889	459.63
8	A	1543	1543	1.39
9	A	1515	1515	7.31
10	A	1462	1462	9.77
11	A	1422	1422	21.45
12	A	1366	1366	1.48
13	A	1315	1315	10.65
14	A	1279	1279	11.87
15	A	1237	1237	24.62
16	A	1212	1212	5.09
17	A	1202	1202	209.96
18	A	1111	1111	25.88
19	A	1094	1094	65.45
20	A	1027	1027	12.17
21	A	953	953	3.76
22	A	916	916	8.14
23	A	888	888	14.27
24	A	820	820	4.33
25	A	696	696	4.24
26	A	651	651	4.77
27	A	536	536	3.41
28	A	498	498	3.68
29	A	214	214	1.74
30	A	141	141	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-0.003	0.002
C2	-0.027	1.202	0.164
C3	-1.400	0.663	-0.214
C4	-1.256	-0.819	0.128
O5	0.129	-1.123	-0.048
O6	2.071	-0.028	-0.068
H7	0.332	2.026	-0.446
H8	0.022	1.512	1.209
H9	-1.576	0.787	-1.282
H10	-2.221	1.130	0.322
H11	-1.828	-1.477	-0.521
H12	-1.524	-1.026	1.166

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5177	2.3869	2.2925	1.3511	1.1912	2.1490	2.1189	2.8833	3.3194	3.1292	2.8621
C2	1.5177		1.5225	2.3661	2.3398	2.4428	1.0855	1.0915	2.1585	2.2014	3.2998	2.8652
C3	2.3869	1.5225		1.5280	2.3567	3.5419	2.2154	2.1837	1.0892	1.0868	2.2039	2.1843
C4	2.2925	2.3661	1.5280		1.4288	3.4257	3.3082	2.8706	2.1610	2.1842	1.0866	1.0918
O5	1.3511	2.3398	2.3567	1.4288		2.2298	3.1802	2.9217	2.8418	3.2770	2.0439	2.0533
O6	1.1912	2.4428	3.5419	3.4257	2.2298		2.7175	2.8634	3.9287	4.4630	4.1840	3.9300
H7	2.1490	1.0855	2.2154	3.3082	3.1802	2.7175		1.7599	2.4226	2.8123	4.1154	3.9183
H8	2.1189	1.0915	2.1837	2.8706	2.9217	2.8634	1.7599		3.0466	2.4426	3.9183	2.9725
H9	2.8833	2.1585	1.0892	2.1610	2.8418	3.9287	2.4226	3.0466		1.7629	2.4016	3.0463
H10	3.3194	2.2014	1.0868	2.1842	3.2770	4.4630	2.8123	2.4426	1.7629		2.7687	2.4178
H11	3.1292	3.2998	2.2039	1.0866	2.0439	4.1840	4.1154	3.9183	2.4016	2.7687		1.7729
H12	2.8621	2.8652	2.1843	1.0918	2.0533	3.9300	3.9183	2.9725	3.0463	2.4178	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.464	C1	C2	H7	110.171
C1	C2	H8	107.474	C1	O5	C4	111.080
C2	C1	O5	109.156	C2	C1	O6	128.379
C2	C3	C4	101.728	C2	C3	H9	110.379
C2	C3	H10	114.020	C3	C2	H7	115.287
C3	C2	H8	112.266	C3	C4	O5	105.648
C3	C4	H11	113.830	C3	C4	H12	111.896
C4	C3	H9	110.187	C4	C3	H10	112.200
O5	C1	O6	122.464	O5	C4	H11	107.915
O5	C4	H12	108.355	H7	C2	H8	107.879
H9	C3	H10	108.224	H11	C4	H12	108.949

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	0.964
2	C	-0.106
3	C	0.005
4	C	0.463
5	O	-0.746
6	O	-0.637
7	H	0.059
8	H	0.005
9	H	-0.040
10	H	-0.012
11	H	0.108
12	H	-0.062

	x	y	z	Total
	-4.473	1.494	0.399	4.732
CHELPG
AIM
ESP

	x	y	z
x	9.163	0.302	-0.066
y	0.302	7.677	0.021
z	-0.066	0.021	6.294

<r²>	138.859
(<r²>)^1/2	11.784

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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