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	hartrees
Energy at 0K	-306.622150
Energy at 298.15K
HF Energy	-306.622150
Nuclear repulsion energy	240.773302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3011	8.95
2	A	3117	3001	24.56
3	A	3107	2991	15.79
4	A	3061	2947	21.92
5	A	3051	2936	5.62
6	A	3040	2926	38.69
7	A	1853	1784	418.34
8	A	1530	1473	0.77
9	A	1504	1447	5.84
10	A	1469	1414	8.12
11	A	1399	1346	16.07
12	A	1347	1296	0.77
13	A	1307	1258	5.45
14	A	1261	1214	7.12
15	A	1221	1175	9.18
16	A	1200	1155	2.71
17	A	1163	1119	218.54
18	A	1100	1058	9.16
19	A	1055	1016	76.99
20	A	1009	972	21.15
21	A	934	899	5.11
22	A	895	862	8.02
23	A	874	841	21.31
24	A	803	773	4.16
25	A	684	658	4.08
26	A	642	618	5.01
27	A	538	517	3.43
28	A	489	471	3.03
29	A	200	193	1.75
30	A	146	141	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.889	-0.002	0.003
C2	-0.023	1.206	0.160
C3	-1.405	0.669	-0.208
C4	-1.269	-0.821	0.123
O5	0.129	-1.131	-0.044
O6	2.082	-0.030	-0.068
H7	0.333	2.027	-0.456
H8	0.031	1.528	1.203
H9	-1.593	0.801	-1.274
H10	-2.221	1.138	0.338
H11	-1.833	-1.474	-0.539
H12	-1.547	-1.041	1.157

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5217	2.3997	2.3114	1.3616	1.1951	2.1531	2.1254	2.9040	3.3295	3.1413	2.8883
C2	1.5217		1.5279	2.3798	2.3504	2.4514	1.0868	1.0926	2.1644	2.2062	3.3086	2.8916
C3	2.3997	1.5279		1.5329	2.3704	3.5591	2.2200	2.1895	1.0902	1.0882	2.2105	2.1923
C4	2.3114	2.3798	1.5329		1.4413	3.4481	3.3191	2.8945	2.1656	2.1894	1.0874	1.0922
O5	1.3616	2.3504	2.3704	1.4413		2.2418	3.1909	2.9385	2.8649	3.2888	2.0517	2.0631
O6	1.1951	2.4514	3.5591	3.4481	2.2418		2.7274	2.8717	3.9555	4.4770	4.1986	3.9603
H7	2.1531	1.0868	2.2200	3.3191	3.1909	2.7274		1.7585	2.4250	2.8188	4.1179	3.9429
H8	2.1254	1.0926	2.1895	2.8945	2.9385	2.8717	1.7585		3.0499	2.4442	3.9402	3.0155
H9	2.9040	2.1644	1.0902	2.1656	2.8649	3.9555	2.4250	3.0499		1.7628	2.4033	3.0501
H10	3.3295	2.2062	1.0882	2.1894	3.2888	4.4770	2.8188	2.4442	1.7628		2.7833	2.4237
H11	3.1413	3.3086	2.2105	1.0874	2.0517	4.1986	4.1179	3.9402	2.4033	2.7833		1.7733
H12	2.8883	2.8916	2.1923	1.0922	2.0631	3.9603	3.9429	3.0155	3.0501	2.4237	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.787	C1	C2	H7	110.144
C1	C2	H8	107.645	C1	O5	C4	111.074
C2	C1	O5	109.081	C2	C1	O6	128.530
C2	C3	C4	102.066	C2	C3	H9	110.404
C2	C3	H10	113.928	C3	C2	H7	115.170
C3	C2	H8	112.271	C3	C4	O5	105.648
C3	C4	H11	113.960	C3	C4	H12	112.169
C4	C3	H9	110.152	C4	C3	H10	112.179
O5	C1	O6	122.389	O5	C4	H11	107.634
O5	C4	H12	108.255	H7	C2	H8	107.572
H9	C3	H10	108.036	H11	C4	H12	108.893

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

using model chemistry: B3LYP/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	0.243
2	C	-0.137
3	C	-0.155
4	C	0.018
5	O	-0.235
6	O	-0.276
7	H	0.093
8	H	0.093
9	H	0.086
10	H	0.081
11	H	0.098
12	H	0.091

	x	y	z	Total
	-4.411	1.517	0.382	4.680
CHELPG
AIM
ESP

	x	y	z
x	8.991	0.365	-0.073
y	0.365	7.435	0.019
z	-0.073	0.019	6.081

<r²>	140.262
(<r²>)^1/2	11.843

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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