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	hartrees
Energy at 0K	-306.152065
Energy at 298.15K
HF Energy	-306.152065
Nuclear repulsion energy	241.293592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3031	6.77
2	A	3169	3020	22.53
3	A	3160	3011	14.83
4	A	3105	2960	18.51
5	A	3093	2948	4.91
6	A	3081	2936	41.23
7	A	1928	1838	385.14
8	A	1553	1480	0.54
9	A	1522	1451	7.21
10	A	1488	1418	9.04
11	A	1421	1355	24.76
12	A	1365	1301	2.63
13	A	1326	1264	14.99
14	A	1277	1217	11.49
15	A	1240	1182	37.75
16	A	1213	1156	9.52
17	A	1210	1153	183.46
18	A	1114	1062	41.37
19	A	1103	1051	39.38
20	A	1032	984	14.92
21	A	960	915	3.40
22	A	911	868	8.34
23	A	895	853	10.06
24	A	825	786	4.13
25	A	692	660	5.25
26	A	643	613	4.69
27	A	533	508	2.89
28	A	493	470	3.84
29	A	212	202	2.12
30	A	153	145	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-0.002	0.003
C2	-0.030	1.201	0.173
C3	-1.397	0.664	-0.226
C4	-1.258	-0.817	0.131
O5	0.126	-1.128	-0.045
O6	2.078	-0.027	-0.074
H7	0.336	2.041	-0.421
H8	0.003	1.502	1.229
H9	-1.551	0.778	-1.305
H10	-2.235	1.141	0.289
H11	-1.835	-1.486	-0.511
H12	-1.529	-1.012	1.177

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5195	2.3858	2.2942	1.3576	1.1987	2.1567	2.1297	2.8703	3.3321	3.1385	2.8659
C2	1.5195		1.5227	2.3630	2.3446	2.4526	1.0916	1.0976	2.1627	2.2088	3.3088	2.8557
C3	2.3858	1.5227		1.5291	2.3581	3.5469	2.2224	2.1861	1.0953	1.0929	2.2120	2.1894
C4	2.2942	2.3630	1.5291		1.4294	3.4349	3.3186	2.8583	2.1655	2.1930	1.0923	1.0973
O5	1.3576	2.3446	2.3581	1.4294		2.2416	3.1979	2.9245	2.8331	3.2907	2.0465	2.0603
O6	1.1987	2.4526	3.5469	3.4349	2.2416		2.7267	2.8882	3.9159	4.4832	4.1989	3.9430
H7	2.1567	1.0916	2.2224	3.3186	3.1979	2.7267		1.7668	2.4365	2.8148	4.1423	3.9182
H8	2.1297	1.0976	2.1861	2.8583	2.9245	2.8882	1.7668		3.0586	2.4536	3.9154	2.9446
H9	2.8703	2.1627	1.0953	2.1655	2.8331	3.9159	2.4365	3.0586		1.7719	2.4153	3.0595
H10	3.3321	2.2088	1.0929	2.1930	3.2907	4.4832	2.8148	2.4536	1.7719		2.7747	2.4331
H11	3.1385	3.3088	2.2120	1.0923	2.0465	4.1989	4.1423	3.9154	2.4153	2.7747		1.7795
H12	2.8659	2.8557	2.1894	1.0973	2.0603	3.9430	3.9182	2.9446	3.0595	2.4331	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.299	C1	C2	H7	110.305
C1	C2	H8	107.842	C1	O5	C4	110.780
C2	C1	O5	109.035	C2	C1	O6	128.541
C2	C3	C4	101.481	C2	C3	H9	110.330
C2	C3	H10	114.223	C3	C2	H7	115.451
C3	C2	H8	112.065	C3	C4	O5	105.646
C3	C4	H11	114.055	C3	C4	H12	111.890
C4	C3	H9	110.107	C4	C3	H10	112.447
O5	C1	O6	122.422	O5	C4	H11	107.746
O5	C4	H12	108.540	H7	C2	H8	107.623
H9	C3	H10	108.141	H11	C4	H12	108.720

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	0.636
2	C	-0.461
3	C	-0.384
4	C	-0.089
5	O	-0.449
6	O	-0.458
7	H	0.220
8	H	0.216
9	H	0.199
10	H	0.192
11	H	0.195
12	H	0.183

	x	y	z	Total
	-4.240	1.476	0.402	4.507
CHELPG
AIM
ESP

	x	y	z
x	7.815	0.456	-0.108
y	0.456	6.236	0.027
z	-0.108	0.027	5.268

<r²>	138.992
(<r²>)^1/2	11.789

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)