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	hartrees
Energy at 0K	-306.259277
Energy at 298.15K
HF Energy	-306.259277
Nuclear repulsion energy	239.622854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3030	6.53
2	A	3053	3016	19.89
3	A	3042	3005	17.54
4	A	2998	2961	20.34
5	A	2985	2949	5.27
6	A	2966	2930	40.01
7	A	1801	1779	371.73
8	A	1471	1453	0.90
9	A	1446	1428	6.45
10	A	1411	1394	8.68
11	A	1342	1326	12.92
12	A	1295	1280	0.74
13	A	1255	1240	6.05
14	A	1217	1203	5.12
15	A	1176	1162	9.05
16	A	1154	1140	2.43
17	A	1117	1104	185.35
18	A	1056	1043	11.27
19	A	1024	1011	58.85
20	A	982	970	32.95
21	A	919	908	4.01
22	A	866	855	7.31
23	A	846	835	23.58
24	A	782	772	3.53
25	A	663	655	2.90
26	A	618	610	4.10
27	A	514	508	2.16
28	A	473	468	2.30
29	A	200	198	1.50
30	A	146	144	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.891	0.002	0.003
C2	-0.028	1.207	0.166
C3	-1.407	0.670	-0.217
C4	-1.274	-0.819	0.128
O5	0.128	-1.141	-0.046
O6	2.093	-0.028	-0.069
H7	0.334	2.042	-0.443
H8	0.020	1.522	1.220
H9	-1.581	0.795	-1.294
H10	-2.237	1.146	0.319
H11	-1.849	-1.483	-0.529
H12	-1.547	-1.029	1.174

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5244	2.4029	2.3184	1.3751	1.2050	2.1613	2.1333	2.9016	3.3457	3.1609	2.8946
C2	1.5244		1.5283	2.3787	2.3626	2.4663	1.0953	1.1015	2.1706	2.2150	3.3213	2.8852
C3	2.4029	1.5283		1.5342	2.3795	3.5723	2.2288	2.1969	1.0987	1.0967	2.2195	2.2001
C4	2.3184	2.3787	1.5342		1.4481	3.4642	3.3317	2.8891	2.1731	2.1973	1.0965	1.1016
O5	1.3751	2.3626	2.3795	1.4481		2.2589	3.2144	2.9505	2.8674	3.3100	2.0628	2.0752
O6	1.2050	2.4663	3.5723	3.4642	2.2589		2.7424	2.8921	3.9594	4.5037	4.2268	3.9749
H7	2.1613	1.0953	2.2288	3.3317	3.2144	2.7424		1.7707	2.4390	2.8278	4.1472	3.9483
H8	2.1333	1.1015	2.1969	2.8891	2.9505	2.8921	1.7707		3.0681	2.4593	3.9469	2.9942
H9	2.9016	2.1706	1.0987	2.1731	2.8674	3.9594	2.4390	3.0681		1.7766	2.4178	3.0695
H10	3.3457	2.2150	1.0967	2.1973	3.3100	4.5037	2.8278	2.4593	1.7766		2.7895	2.4374
H11	3.1609	3.3213	2.2195	1.0965	2.0628	4.2268	4.1472	3.9469	2.4178	2.7895		1.7880
H12	2.8946	2.8852	2.2001	1.1016	2.0752	3.9749	3.9483	2.9942	3.0695	2.4374	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.842	C1	C2	H7	110.103
C1	C2	H8	107.574	C1	O5	C4	110.381
C2	C1	O5	109.032	C2	C1	O6	128.896
C2	C3	C4	101.923	C2	C3	H9	110.362
C2	C3	H10	114.083	C3	C2	H7	115.333
C3	C2	H8	112.300	C3	C4	O5	105.820
C3	C4	H11	114.032	C3	C4	H12	112.127
C4	C3	H9	110.150	C4	C3	H10	112.200
O5	C1	O6	122.070	O5	C4	H11	107.517
O5	C4	H12	108.188	H7	C2	H8	107.428
H9	C3	H10	108.038	H11	C4	H12	108.867

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.162
2	C	-0.114
3	C	-0.144
4	C	-0.005
5	O	-0.161
6	O	-0.245
7	H	0.085
8	H	0.089
9	H	0.083
10	H	0.074
11	H	0.090
12	H	0.083

	x	y	z	Total
	-4.227	1.450	0.373	4.484
CHELPG
AIM
ESP

	x	y	z
x	9.401	0.399	-0.083
y	0.399	7.781	0.023
z	-0.083	0.023	6.286

<r²>	141.186
(<r²>)^1/2	11.882

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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