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	hartrees
Energy at 0K	-306.543961
Energy at 298.15K
HF Energy	-306.543961
Nuclear repulsion energy	241.974251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3160	6.24
2	A	3147	3147	19.73
3	A	3137	3137	15.58
4	A	3087	3087	18.88
5	A	3078	3078	4.28
6	A	3063	3063	38.61
7	A	1890	1890	430.33
8	A	1531	1531	1.48
9	A	1501	1501	7.53
10	A	1464	1464	9.17
11	A	1408	1408	21.95
12	A	1350	1350	1.54
13	A	1311	1311	10.99
14	A	1269	1269	9.43
15	A	1230	1230	24.36
16	A	1204	1204	1.93
17	A	1193	1193	204.20
18	A	1103	1103	28.37
19	A	1090	1090	59.82
20	A	1025	1025	14.52
21	A	954	954	3.78
22	A	902	902	8.91
23	A	887	887	13.95
24	A	818	818	3.89
25	A	693	693	4.56
26	A	645	645	4.64
27	A	537	537	2.84
28	A	496	496	3.47
29	A	204	204	1.67
30	A	147	147	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-0.002	0.003
C2	-0.026	1.199	0.164
C3	-1.397	0.664	-0.213
C4	-1.258	-0.817	0.125
O5	0.127	-1.124	-0.045
O6	2.071	-0.029	-0.069
H7	0.335	2.026	-0.443
H8	0.025	1.511	1.209
H9	-1.574	0.790	-1.281
H10	-2.219	1.134	0.323
H11	-1.827	-1.474	-0.529
H12	-1.534	-1.028	1.161

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5145	2.3844	2.2930	1.3529	1.1916	2.1470	2.1169	2.8823	3.3182	3.1280	2.8689
C2	1.5145		1.5198	2.3633	2.3378	2.4414	1.0864	1.0924	2.1569	2.2002	3.2966	2.8691
C3	2.3844	1.5198		1.5255	2.3558	3.5399	2.2151	2.1823	1.0900	1.0877	2.2030	2.1840
C4	2.2930	2.3633	1.5255		1.4290	3.4264	3.3074	2.8704	2.1588	2.1836	1.0875	1.0924
O5	1.3529	2.3378	2.3558	1.4290		2.2311	3.1814	2.9201	2.8437	3.2770	2.0432	2.0549
O6	1.1916	2.4414	3.5399	3.4264	2.2311		2.7159	2.8628	3.9276	4.4624	4.1821	3.9380
H7	2.1470	1.0864	2.2151	3.3074	3.1814	2.7159		1.7581	2.4234	2.8114	4.1137	3.9229
H8	2.1169	1.0924	2.1823	2.8704	2.9201	2.8628	1.7581		3.0460	2.4420	3.9187	2.9797
H9	2.8823	2.1569	1.0900	2.1588	2.8437	3.9276	2.4234	3.0460		1.7626	2.3986	3.0449
H10	3.3182	2.2002	1.0877	2.1836	3.2770	4.4624	2.8114	2.4420	1.7626		2.7707	2.4180
H11	3.1280	3.2966	2.2030	1.0875	2.0432	4.1821	4.1137	3.9187	2.3986	2.7707		1.7718
H12	2.8689	2.8691	2.1840	1.0924	2.0549	3.9380	3.9229	2.9797	3.0449	2.4180	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.595	C1	C2	H7	110.189
C1	C2	H8	107.485	C1	O5	C4	110.999
C2	C1	O5	109.104	C2	C1	O6	128.495
C2	C3	C4	101.805	C2	C3	H9	110.391
C2	C3	H10	114.066	C3	C2	H7	115.408
C3	C2	H8	112.288	C3	C4	O5	105.714
C3	C4	H11	113.885	C3	C4	H12	112.022
C4	C3	H9	110.144	C4	C3	H10	112.278
O5	C1	O6	122.400	O5	C4	H11	107.798
O5	C4	H12	108.435	H7	C2	H8	107.593
H9	C3	H10	108.068	H11	C4	H12	108.744

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

using model chemistry: mPW1PW91/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	0.225
2	C	-0.106
3	C	-0.140
4	C	0.030
5	O	-0.204
6	O	-0.286
7	H	0.083
8	H	0.086
9	H	0.079
10	H	0.072
11	H	0.082
12	H	0.077

	x	y	z	Total
	-4.376	1.486	0.389	4.638
CHELPG
AIM
ESP

	x	y	z
x	8.828	0.354	-0.072
y	0.354	7.293	0.017
z	-0.072	0.017	5.989

<r²>	138.741
(<r²>)^1/2	11.779

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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