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	hartrees
Energy at 0K	-306.516811
Energy at 298.15K
HF Energy	-306.516811
Nuclear repulsion energy	240.464180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3024	10.06
2	A	3120	3011	21.16
3	A	3108	2999	20.11
4	A	3064	2957	19.95
5	A	3053	2947	6.00
6	A	3034	2928	42.63
7	A	1886	1820	362.12
8	A	1526	1472	0.53
9	A	1498	1446	3.96
10	A	1465	1414	6.50
11	A	1401	1352	19.06
12	A	1342	1295	2.69
13	A	1303	1257	6.22
14	A	1258	1214	7.22
15	A	1216	1173	12.11
16	A	1198	1156	2.61
17	A	1166	1125	199.18
18	A	1096	1058	9.32
19	A	1065	1028	71.15
20	A	1010	975	14.80
21	A	937	904	4.18
22	A	893	862	8.09
23	A	876	845	14.15
24	A	804	776	3.24
25	A	685	661	4.35
26	A	640	618	4.63
27	A	537	518	2.98
28	A	488	471	3.34
29	A	203	195	1.57
30	A	148	143	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.890	-0.000	0.003
C2	-0.027	1.209	0.166
C3	-1.407	0.668	-0.215
C4	-1.264	-0.825	0.125
O5	0.130	-1.131	-0.042
O6	2.083	-0.029	-0.072
H7	0.331	2.040	-0.443
H8	0.018	1.525	1.215
H9	-1.584	0.794	-1.287
H10	-2.234	1.136	0.321
H11	-1.832	-1.485	-0.534
H12	-1.547	-1.038	1.163

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5269	2.4023	2.3095	1.3633	1.1956	2.1619	2.1345	2.9014	3.3398	3.1468	2.8910
C2	1.5269		1.5310	2.3814	2.3553	2.4580	1.0903	1.0963	2.1701	2.2138	3.3178	2.8905
C3	2.4023	1.5310		1.5376	2.3725	3.5618	2.2268	2.1934	1.0940	1.0916	2.2170	2.1974
C4	2.3095	2.3814	1.5376		1.4367	3.4458	3.3281	2.8904	2.1722	2.1972	1.0918	1.0968
O5	1.3633	2.3553	2.3725	1.4367		2.2430	3.2028	2.9409	2.8627	3.2959	2.0534	2.0665
O6	1.1956	2.4580	3.5618	3.4458	2.2430		2.7358	2.8869	3.9499	4.4888	4.2026	3.9643
H7	2.1619	1.0903	2.2268	3.3281	3.2028	2.7358		1.7639	2.4363	2.8254	4.1370	3.9472
H8	2.1345	1.0963	2.1934	2.8904	2.9409	2.8869	1.7639		3.0597	2.4538	3.9421	3.0033
H9	2.9014	2.1701	1.0940	2.1722	2.8627	3.9499	2.4363	3.0597		1.7685	2.4130	3.0599
H10	3.3398	2.2138	1.0916	2.1972	3.2959	4.4888	2.8254	2.4538	1.7685		2.7864	2.4312
H11	3.1468	3.3178	2.2170	1.0918	2.0534	4.2026	4.1370	3.9421	2.4130	2.7864		1.7777
H12	2.8910	2.8905	2.1974	1.0968	2.0665	3.9643	3.9472	3.0033	3.0599	2.4312	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.555	C1	C2	H7	110.272
C1	C2	H8	107.788	C1	O5	C4	111.115
C2	C1	O5	109.025	C2	C1	O6	128.658
C2	C3	C4	101.802	C2	C3	H9	110.420
C2	C3	H10	114.113	C3	C2	H7	115.285
C3	C2	H8	112.148	C3	C4	O5	105.763
C3	C4	H11	113.873	C3	C4	H12	111.960
C4	C3	H9	110.118	C4	C3	H10	112.267
O5	C1	O6	122.316	O5	C4	H11	107.825
O5	C4	H12	108.566	H7	C2	H8	107.550
H9	C3	H10	108.032	H11	C4	H12	108.628

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	0.433
2	C	-0.349
3	C	-0.231
4	C	-0.073
5	O	-0.214
6	O	-0.332
7	H	0.142
8	H	0.140
9	H	0.124
10	H	0.117
11	H	0.127
12	H	0.117

	x	y	z	Total
	-4.077	1.376	0.359	4.318
CHELPG
AIM
ESP

	x	y	z
x	8.146	0.415	-0.090
y	0.415	6.655	0.018
z	-0.090	0.018	5.566

<r²>	139.973
(<r²>)^1/2	11.831

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

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