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	hartrees
Energy at 0K	-302.070154
Energy at 298.15K
HF Energy	-301.954640
Nuclear repulsion energy	233.470485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3521	3521	0.53
2	A	3506	3506	0.06
3	A	3451	3451	2.92
4	A	3404	3404	0.41
5	A	3391	3391	0.99
6	A	3334	3334	8.93
7	A	1872	1872	99.55
8	A	1693	1693	1.31
9	A	1682	1682	1.57
10	A	1665	1665	1.58
11	A	1494	1494	5.88
12	A	1476	1476	1.01
13	A	1428	1428	1.67
14	A	1355	1355	1.61
15	A	1326	1326	6.89
16	A	1266	1266	50.13
17	A	1254	1254	100.91
18	A	1172	1172	8.38
19	A	1151	1151	6.54
20	A	1095	1095	17.20
21	A	1012	1012	1.84
22	A	961	961	1.21
23	A	911	911	5.84
24	A	824	824	5.65
25	A	692	692	1.44
26	A	643	643	2.70
27	A	516	516	2.09
28	A	466	466	4.06
29	A	172	172	1.49
30	A	130	130	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.909	0.018	0.008
C2	-0.057	1.259	0.140
C3	-1.453	0.670	-0.193
C4	-1.276	-0.855	0.124
O5	0.148	-1.197	-0.057
O6	2.155	-0.004	-0.052
H7	0.255	2.062	-0.545
H8	-0.012	1.643	1.173
H9	-1.689	0.811	-1.259
H10	-2.262	1.113	0.408
H11	-1.871	-1.501	-0.552
H12	-1.575	-1.076	1.171

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5778	2.4589	2.3553	1.4350	1.2474	2.2164	2.2017	2.9973	3.3784	3.2166	2.9528
C2	1.5778		1.5514	2.4395	2.4720	2.5537	1.1010	1.1030	2.1960	2.2258	3.3739	2.9692
C3	2.4589	1.5514		1.5676	2.4638	3.6730	2.2310	2.2111	1.1012	1.1006	2.2400	2.2193
C4	2.3553	2.4395	1.5676		1.4755	3.5388	3.3610	2.9893	2.2042	2.2195	1.1082	1.1118
O5	1.4350	2.4720	2.4638	1.4755		2.3347	3.2972	3.0991	2.9755	3.3707	2.1007	2.1192
O6	1.2474	2.5537	3.6730	3.5388	2.3347		2.8495	2.9847	4.1101	4.5787	4.3238	4.0689
H7	2.2164	1.1010	2.2310	3.3610	3.2972	2.8495		1.7886	2.4192	2.8532	4.1487	4.0173
H8	2.2017	1.1030	2.2111	2.9893	3.0991	2.9847	1.7886		3.0694	2.4343	4.0390	3.1358
H9	2.9973	2.1960	1.1012	2.2042	2.9755	4.1101	2.4192	3.0694		1.7892	2.4246	3.0793
H10	3.3784	2.2258	1.1006	2.2195	3.3707	4.5787	2.8532	2.4343	1.7892		2.8123	2.4179
H11	3.2166	3.3739	2.2400	1.1082	2.1007	4.3238	4.1487	4.0390	2.4246	2.8123		1.7995
H12	2.9528	2.9692	2.2193	1.1118	2.1192	4.0689	4.0173	3.1358	3.0793	2.4179	1.7995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.583	C1	C2	H7	110.387
C1	C2	H8	109.136	C1	O5	C4	108.038
C2	C1	O5	110.176	C2	C1	O6	128.973
C2	C3	C4	102.913	C2	C3	H9	110.618
C2	C3	H10	113.030	C3	C2	H7	113.431
C3	C2	H8	111.703	C3	C4	O5	108.083
C3	C4	H11	112.539	C3	C4	H12	110.694
C4	C3	H9	110.132	C4	C3	H10	111.365
O5	C1	O6	120.848	O5	C4	H11	107.951
O5	C4	H12	109.186	H7	C2	H8	108.482
H9	C3	H10	108.696	H11	C4	H12	108.308

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

using model chemistry: B2PLYP/STO-3G

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	0.220
2	C	-0.149
3	C	-0.129
4	C	-0.030
5	O	-0.181
6	O	-0.197
7	H	0.084
8	H	0.081
9	H	0.075
10	H	0.077
11	H	0.079
12	H	0.071

	x	y	z	Total
	-2.796	1.128	0.248	3.025
CHELPG
AIM
ESP

	x	y	z
x	5.241	0.477	-0.111
y	0.477	3.607	0.034
z	-0.111	0.034	2.679

<r²>	145.555
(<r²>)^1/2	12.065

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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