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	hartrees
Energy at 0K	-306.046888
Energy at 298.15K
HF Energy	-306.046888
Nuclear repulsion energy	238.590854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3057	19.70
2	A	3186	3045	4.04
3	A	3172	3032	10.20
4	A	3110	2972	20.93
5	A	3107	2970	28.15
6	A	3096	2959	4.56
7	A	1831	1750	333.89
8	A	1562	1493	1.20
9	A	1540	1472	9.08
10	A	1509	1443	13.81
11	A	1405	1343	6.99
12	A	1381	1320	0.53
13	A	1343	1284	4.98
14	A	1275	1218	6.34
15	A	1247	1192	4.16
16	A	1207	1154	3.39
17	A	1181	1129	229.74
18	A	1128	1079	10.19
19	A	1077	1030	24.68
20	A	1016	971	56.65
21	A	958	916	8.95
22	A	920	879	7.83
23	A	893	854	22.33
24	A	817	781	8.14
25	A	683	653	5.01
26	A	649	620	6.46
27	A	534	511	3.53
28	A	485	463	3.43
29	A	199	190	3.75
30	A	149	142	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.893	-0.002	0.003
C2	-0.011	1.205	0.164
C3	-1.401	0.683	-0.212
C4	-1.304	-0.812	0.124
O5	0.115	-1.147	-0.042
O6	2.111	-0.041	-0.068
H7	0.347	2.028	-0.456
H8	0.036	1.534	1.210
H9	-1.579	0.818	-1.284
H10	-2.212	1.174	0.330
H11	-1.868	-1.459	-0.548
H12	-1.582	-1.028	1.160

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5171	2.4037	2.3450	1.3849	1.2202	2.1524	2.1336	2.9051	3.3364	3.1701	2.9185
C2	1.5171		1.5315	2.3966	2.3644	2.4716	1.0912	1.0975	2.1687	2.2071	3.3246	2.9061
C3	2.4037	1.5315		1.5354	2.3819	3.5882	2.2191	2.1936	1.0948	1.0922	2.2178	2.2001
C4	2.3450	2.3966	1.5354		1.4672	3.5061	3.3364	2.9126	2.1715	2.1938	1.0894	1.0943
O5	1.3849	2.3644	2.3819	1.4672		2.2820	3.2106	2.9601	2.8762	3.3074	2.0699	2.0829
O6	1.2202	2.4716	3.5882	3.5061	2.2820		2.7467	2.9013	3.9786	4.5077	4.2510	4.0148
H7	2.1524	1.0912	2.2191	3.3364	3.2106	2.7467		1.7655	2.4201	2.8097	4.1324	3.9588
H8	2.1336	1.0975	2.1936	2.9126	2.9601	2.9013	1.7655		3.0561	2.4409	3.9592	3.0307
H9	2.9051	2.1687	1.0948	2.1715	2.8762	3.9786	2.4201	3.0561		1.7695	2.4110	3.0625
H10	3.3364	2.2071	1.0922	2.1938	3.3074	4.5077	2.8097	2.4409	1.7695		2.7969	2.4358
H11	3.1701	3.3246	2.2178	1.0894	2.0699	4.2510	4.1324	3.9592	2.4110	2.7969		1.7842
H12	2.9185	2.9061	2.2001	1.0943	2.0829	4.0148	3.9588	3.0307	3.0625	2.4358	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.084	C1	C2	H7	110.152
C1	C2	H8	108.310	C1	O5	C4	110.576
C2	C1	O5	109.038	C2	C1	O6	128.768
C2	C3	C4	102.787	C2	C3	H9	110.225
C2	C3	H10	113.484	C3	C2	H7	114.547
C3	C2	H8	112.053	C3	C4	O5	104.963
C3	C4	H11	114.259	C3	C4	H12	112.493
C4	C3	H9	110.172	C4	C3	H10	112.107
O5	C1	O6	122.190	O5	C4	H11	107.195
O5	C4	H12	107.931	H7	C2	H8	107.539
H9	C3	H10	108.014	H11	C4	H12	109.580

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

using model chemistry: PBE1PBE/6-31G

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	0.561
2	C	-0.424
3	C	-0.380
4	C	-0.083
5	O	-0.497
6	O	-0.416
7	H	0.224
8	H	0.222
9	H	0.201
10	H	0.191
11	H	0.205
12	H	0.195

	x	y	z	Total
	-4.771	2.009	0.461	5.197
CHELPG
AIM
ESP

	x	y	z
x	7.994	0.498	-0.131
y	0.498	6.070	0.039
z	-0.131	0.039	5.054

<r²>	142.177
(<r²>)^1/2	11.924

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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