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	hartrees
Energy at 0K	-306.178917
Energy at 298.15K
HF Energy	-306.178917
Nuclear repulsion energy	238.692429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3060	8.98
2	A	3067	3049	20.17
3	A	3057	3038	14.56
4	A	3006	2988	20.83
5	A	2995	2977	6.10
6	A	2978	2960	42.18
7	A	1786	1775	384.78
8	A	1456	1447	0.76
9	A	1432	1423	7.09
10	A	1396	1388	8.15
11	A	1327	1319	16.29
12	A	1283	1275	2.25
13	A	1242	1234	9.80
14	A	1205	1198	4.20
15	A	1168	1161	15.75
16	A	1144	1137	2.92
17	A	1118	1111	167.60
18	A	1047	1040	12.61
19	A	1024	1018	54.02
20	A	976	970	34.20
21	A	920	914	5.19
22	A	862	856	6.03
23	A	842	836	25.52
24	A	782	777	3.61
25	A	658	654	2.53
26	A	616	613	4.49
27	A	513	510	2.47
28	A	470	467	2.56
29	A	198	197	1.48
30	A	144	143	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.891	0.003	0.004
C2	-0.028	1.211	0.163
C3	-1.412	0.672	-0.214
C4	-1.279	-0.821	0.128
O5	0.128	-1.145	-0.048
O6	2.102	-0.029	-0.067
H7	0.337	2.045	-0.458
H8	0.025	1.534	1.221
H9	-1.594	0.800	-1.297
H10	-2.243	1.150	0.333
H11	-1.853	-1.490	-0.536
H12	-1.550	-1.037	1.181

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5263	2.4088	2.3250	1.3792	1.2135	2.1662	2.1396	2.9160	3.3541	3.1706	2.9027
C2	1.5263		1.5329	2.3869	2.3700	2.4755	1.1022	1.1081	2.1798	2.2228	3.3340	2.8991
C3	2.4088	1.5329		1.5379	2.3875	3.5870	2.2375	2.2066	1.1053	1.1037	2.2299	2.2104
C4	2.3250	2.3869	1.5379		1.4543	3.4785	3.3427	2.9055	2.1817	2.2040	1.1033	1.1084
O5	1.3792	2.3700	2.3875	1.4543		2.2679	3.2230	2.9658	2.8821	3.3215	2.0693	2.0825
O6	1.2135	2.4755	3.5870	3.4785	2.2679		2.7518	2.9018	3.9825	4.5205	4.2428	3.9889
H7	2.1662	1.1022	2.2375	3.3427	3.2230	2.7518		1.7831	2.4459	2.8435	4.1598	3.9681
H8	2.1396	1.1081	2.2066	2.9055	2.9658	2.9018	1.7831		3.0822	2.4657	3.9695	3.0145
H9	2.9160	2.1798	1.1053	2.1817	2.8821	3.9825	2.4459	3.0822		1.7893	2.4276	3.0851
H10	3.3541	2.2228	1.1037	2.2040	3.3215	4.5205	2.8435	2.4657	1.7893		2.8065	2.4457
H11	3.1706	3.3340	2.2299	1.1033	2.0693	4.2428	4.1598	3.9695	2.4276	2.8065		1.8012
H12	2.9027	2.8991	2.2104	1.1084	2.0825	3.9889	3.9681	3.0145	3.0851	2.4457	1.8012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.890	C1	C2	H7	109.950
C1	C2	H8	107.562	C1	O5	C4	110.248
C2	C1	O5	109.213	C2	C1	O6	128.896
C2	C3	C4	102.025	C2	C3	H9	110.383
C2	C3	H10	113.936	C3	C2	H7	115.261
C3	C2	H8	112.345	C3	C4	O5	105.825
C3	C4	H11	114.180	C3	C4	H12	112.269
C4	C3	H9	110.178	C4	C3	H10	112.045
O5	C1	O6	121.891	O5	C4	H11	107.215
O5	C4	H12	107.943	H7	C2	H8	107.562
H9	C3	H10	108.186	H11	C4	H12	109.063

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.645
2	C	0.502
3	C	0.754
4	C	1.141
5	O	-0.531
6	O	-0.558
7	H	-0.276
8	H	-0.248
9	H	-0.392
10	H	-0.289
11	H	-0.361
12	H	-0.387

	x	y	z	Total
	-4.361	1.490	0.378	4.624
CHELPG
AIM
ESP

	x	y	z
x	10.020	0.352	-0.091
y	0.352	8.346	0.036
z	-0.091	0.036	6.648

<r²>	142.298
(<r²>)^1/2	11.929

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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