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	hartrees
Energy at 0K	-306.273912
Energy at 298.15K
HF Energy	-306.273912
Nuclear repulsion energy	241.984421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3156	5.74
2	A	3142	3142	18.75
3	A	3131	3131	16.10
4	A	3082	3082	18.63
5	A	3072	3072	4.21
6	A	3056	3056	38.63
7	A	1891	1891	428.47
8	A	1523	1523	1.67
9	A	1493	1493	8.05
10	A	1457	1457	9.52
11	A	1403	1403	22.70
12	A	1345	1345	1.68
13	A	1307	1307	12.58
14	A	1266	1266	10.02
15	A	1226	1226	30.02
16	A	1200	1200	2.09
17	A	1193	1193	194.79
18	A	1102	1102	50.93
19	A	1091	1091	36.46
20	A	1024	1024	14.24
21	A	955	955	3.49
22	A	900	900	10.20
23	A	886	886	12.24
24	A	818	818	3.84
25	A	693	693	4.63
26	A	643	643	4.50
27	A	535	535	2.71
28	A	496	496	3.48
29	A	205	205	1.68
30	A	148	148	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.881	-0.002	0.002
C2	-0.027	1.199	0.166
C3	-1.396	0.663	-0.216
C4	-1.257	-0.816	0.128
O5	0.127	-1.124	-0.046
O6	2.071	-0.029	-0.070
H7	0.336	2.029	-0.436
H8	0.020	1.505	1.215
H9	-1.567	0.785	-1.287
H10	-2.222	1.135	0.314
H11	-1.829	-1.476	-0.522
H12	-1.530	-1.022	1.167

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5141	2.3828	2.2915	1.3531	1.1921	2.1478	2.1173	2.8770	3.3200	3.1299	2.8659
C2	1.5141		1.5192	2.3607	2.3374	2.4418	1.0878	1.0939	2.1574	2.2015	3.2979	2.8624
C3	2.3828	1.5192		1.5248	2.3545	3.5387	2.2168	2.1826	1.0915	1.0891	2.2040	2.1840
C4	2.2915	2.3607	1.5248		1.4284	3.4255	3.3087	2.8637	2.1592	2.1846	1.0889	1.0940
O5	1.3531	2.3374	2.3545	1.4284		2.2316	3.1838	2.9178	2.8385	3.2790	2.0440	2.0560
O6	1.1921	2.4418	3.5387	3.4255	2.2316		2.7162	2.8650	3.9218	4.4648	4.1848	3.9352
H7	2.1478	1.0878	2.2168	3.3087	3.1838	2.7162		1.7605	2.4274	2.8119	4.1207	3.9191
H8	2.1173	1.0939	2.1826	2.8637	2.9178	2.8650	1.7605		3.0494	2.4450	3.9150	2.9654
H9	2.8770	2.1574	1.0915	2.1592	2.8385	3.9218	2.4274	3.0494		1.7653	2.4018	3.0479
H10	3.3200	2.2015	1.0891	2.1846	3.2790	4.4648	2.8119	2.4450	1.7653		2.7698	2.4203
H11	3.1299	3.2979	2.2040	1.0889	2.0440	4.1848	4.1207	3.9150	2.4018	2.7698		1.7743
H12	2.8659	2.8624	2.1840	1.0940	2.0560	3.9352	3.9191	2.9654	3.0479	2.4203	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.538	C1	C2	H7	110.198
C1	C2	H8	107.457	C1	O5	C4	110.910
C2	C1	O5	109.086	C2	C1	O6	128.528
C2	C3	C4	101.700	C2	C3	H9	110.381
C2	C3	H10	114.115	C3	C2	H7	115.500
C3	C2	H8	112.257	C3	C4	O5	105.691
C3	C4	H11	113.921	C3	C4	H12	111.966
C4	C3	H9	110.134	C4	C3	H10	112.315
O5	C1	O6	122.385	O5	C4	H11	107.813
O5	C4	H12	108.468	H7	C2	H8	107.597
H9	C3	H10	108.099	H11	C4	H12	108.741

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

using model chemistry: PBE1PBE/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	0.226
2	C	-0.121
3	C	-0.154
4	C	0.016
5	O	-0.195
6	O	-0.288
7	H	0.090
8	H	0.092
9	H	0.086
10	H	0.079
11	H	0.087
12	H	0.081

	x	y	z	Total
	-4.366	1.483	0.391	4.628
CHELPG
AIM
ESP

	x	y	z
x	8.861	0.358	-0.073
y	0.358	7.332	0.017
z	-0.073	0.017	6.032

<r²>	138.746
(<r²>)^1/2	11.779

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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