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	hartrees
Energy at 0K	-306.404796
Energy at 298.15K
HF Energy	-305.999955
Nuclear repulsion energy	241.234569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3154	8.68
2	A	3147	3147	19.09
3	A	3134	3134	14.01
4	A	3082	3082	19.42
5	A	3072	3072	5.63
6	A	3065	3065	35.93
7	A	1843	1843	409.08
8	A	1543	1543	0.85
9	A	1514	1514	6.23
10	A	1481	1481	8.42
11	A	1407	1407	15.85
12	A	1354	1354	1.44
13	A	1317	1317	6.45
14	A	1273	1273	8.33
15	A	1228	1228	11.78
16	A	1209	1209	2.99
17	A	1174	1174	210.54
18	A	1105	1105	10.40
19	A	1067	1067	76.43
20	A	1015	1015	22.16
21	A	946	946	4.76
22	A	902	902	10.72
23	A	882	882	21.51
24	A	810	810	5.01
25	A	684	684	4.04
26	A	642	642	4.29
27	A	536	536	3.68
28	A	491	491	3.11
29	A	213	213	2.24
30	A	151	151	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.885	-0.002	0.004
C2	-0.026	1.201	0.172
C3	-1.397	0.666	-0.225
C4	-1.268	-0.814	0.132
O5	0.125	-1.130	-0.047
O6	2.079	-0.029	-0.072
H7	0.339	2.033	-0.422
H8	0.010	1.498	1.221
H9	-1.553	0.780	-1.297
H10	-2.225	1.143	0.293
H11	-1.838	-1.478	-0.510
H12	-1.530	-1.009	1.172

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5185	2.3891	2.3039	1.3604	1.1968	2.1496	2.1209	2.8717	3.3268	3.1392	2.8656
C2	1.5185		1.5246	2.3672	2.3461	2.4498	1.0851	1.0911	2.1601	2.2032	3.3051	2.8546
C3	2.3891	1.5246		1.5285	2.3618	3.5483	2.2178	2.1828	1.0887	1.0866	2.2073	2.1859
C4	2.3039	2.3672	1.5285		1.4396	3.4434	3.3152	2.8572	2.1597	2.1851	1.0853	1.0904
O5	1.3604	2.3461	2.3618	1.4396		2.2426	3.1919	2.9202	2.8334	3.2877	2.0472	2.0597
O6	1.1968	2.4498	3.5483	3.4434	2.2426		2.7202	2.8782	3.9171	4.4755	4.1992	3.9416
H7	2.1496	1.0851	2.2178	3.3152	3.1919	2.7202		1.7590	2.4315	2.8059	4.1313	3.9099
H8	2.1209	1.0911	2.1828	2.8572	2.9202	2.8782	1.7590		3.0494	2.4462	3.9072	2.9430
H9	2.8717	2.1601	1.0887	2.1597	2.8334	3.9171	2.4315	3.0494		1.7633	2.4079	3.0492
H10	3.3268	2.2032	1.0866	2.1851	3.2877	4.4755	2.8059	2.4462	1.7633		2.7683	2.4271
H11	3.1392	3.3051	2.2073	1.0853	2.0472	4.1992	4.1313	3.9072	2.4079	2.7683		1.7729
H12	2.8656	2.8546	2.1859	1.0904	2.0597	3.9416	3.9099	2.9430	3.0492	2.4271	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.463	C1	C2	H7	110.199
C1	C2	H8	107.603	C1	O5	C4	110.704
C2	C1	O5	109.042	C2	C1	O6	128.526
C2	C3	C4	101.670	C2	C3	H9	110.393
C2	C3	H10	114.023	C3	C2	H7	115.358
C3	C2	H8	112.066	C3	C4	O5	105.408
C3	C4	H11	114.155	C3	C4	H12	112.081
C4	C3	H9	110.085	C4	C3	H10	112.244
O5	C1	O6	122.431	O5	C4	H11	107.520
O5	C4	H12	108.212	H7	C2	H8	107.865
H9	C3	H10	108.309	H11	C4	H12	109.149

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

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