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	hartrees
Energy at 0K	-306.155483
Energy at 298.15K
HF Energy	-306.155483
Nuclear repulsion energy	238.752544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3047	5.85
2	A	3070	3035	21.70
3	A	3061	3026	14.67
4	A	3008	2974	22.14
5	A	2997	2963	5.79
6	A	2982	2948	41.22
7	A	1802	1782	399.01
8	A	1475	1459	0.60
9	A	1452	1435	7.55
10	A	1417	1401	9.42
11	A	1344	1329	15.39
12	A	1298	1284	1.20
13	A	1258	1244	8.29
14	A	1216	1202	6.42
15	A	1178	1165	11.61
16	A	1155	1141	3.04
17	A	1125	1112	195.21
18	A	1058	1045	10.37
19	A	1026	1014	56.57
20	A	981	970	35.82
21	A	918	908	4.20
22	A	869	859	7.98
23	A	849	840	21.03
24	A	784	775	4.13
25	A	658	651	2.97
26	A	617	610	4.44
27	A	512	506	2.51
28	A	469	464	2.30
29	A	205	202	2.08
30	A	148	146	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.891	0.002	0.003
C2	-0.029	1.211	0.169
C3	-1.410	0.671	-0.223
C4	-1.279	-0.820	0.132
O5	0.127	-1.144	-0.049
O6	2.103	-0.028	-0.070
H7	0.337	2.051	-0.437
H8	0.013	1.522	1.229
H9	-1.575	0.791	-1.307
H10	-2.247	1.153	0.306
H11	-1.856	-1.493	-0.519
H12	-1.544	-1.024	1.186

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5286	2.4074	2.3237	1.3783	1.2147	2.1685	2.1413	2.9019	3.3566	3.1708	2.8943
C2	1.5286		1.5335	2.3847	2.3701	2.4777	1.0993	1.1054	2.1782	2.2230	3.3349	2.8843
C3	2.4074	1.5335		1.5389	2.3852	3.5856	2.2367	2.2039	1.1029	1.1008	2.2297	2.2080
C4	2.3237	2.3847	1.5389		1.4535	3.4792	3.3436	2.8910	2.1803	2.2051	1.1001	1.1054
O5	1.3783	2.3701	2.3852	1.4535		2.2699	3.2259	2.9587	2.8678	3.3225	2.0676	2.0803
O6	1.2147	2.4777	3.5856	3.4792	2.2699		2.7528	2.9084	3.9660	4.5236	4.2454	3.9833
H7	2.1685	1.0993	2.2367	3.3436	3.2259	2.7528		1.7780	2.4497	2.8350	4.1689	3.9530
H8	2.1413	1.1054	2.2039	2.8910	2.9587	2.9084	1.7780		3.0802	2.4696	3.9548	2.9842
H9	2.9019	2.1782	1.1029	2.1803	2.8678	3.9660	2.4497	3.0802		1.7839	2.4323	3.0833
H10	3.3566	2.2230	1.1008	2.2051	3.3225	4.5236	2.8350	2.4696	1.7839		2.7991	2.4513
H11	3.1708	3.3349	2.2297	1.1001	2.0676	4.2454	4.1689	3.9548	2.4323	2.7991		1.7956
H12	2.8943	2.8843	2.2080	1.1054	2.0803	3.9833	3.9530	2.9842	3.0833	2.4513	1.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.664	C1	C2	H7	110.142
C1	C2	H8	107.686	C1	O5	C4	110.256
C2	C1	O5	109.134	C2	C1	O6	128.806
C2	C3	C4	101.825	C2	C3	H9	110.348
C2	C3	H10	114.096	C3	C2	H7	115.340
C3	C2	H8	112.249	C3	C4	O5	105.671
C3	C4	H11	114.301	C3	C4	H12	112.196
C4	C3	H9	110.146	C4	C3	H10	112.241
O5	C1	O6	122.058	O5	C4	H11	107.320
O5	C4	H12	108.001	H7	C2	H8	107.503
H9	C3	H10	108.092	H11	C4	H12	109.012

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

using model chemistry: PBEPBE/6-31+G**

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	0.290
2	C	-0.249
3	C	-0.353
4	C	-0.155
5	O	-0.234
6	O	-0.430
7	H	0.206
8	H	0.208
9	H	0.192
10	H	0.180
11	H	0.174
12	H	0.173

	x	y	z	Total
	-4.510	1.593	0.418	4.801
CHELPG
AIM
ESP

	x	y	z
x	9.497	0.398	-0.105
y	0.398	7.787	0.044
z	-0.105	0.044	6.224

<r²>	142.206
(<r²>)^1/2	11.925

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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