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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	3128	8.97
2	A	3118	3118	24.55
3	A	3107	3107	15.74
4	A	3061	3061	21.91
5	A	3051	3051	5.64
6	A	3040	3040	38.65
7	A	1852	1852	418.22
8	A	1530	1530	0.77
9	A	1504	1504	5.84
10	A	1469	1469	8.12
11	A	1399	1399	16.15
12	A	1347	1347	0.78
13	A	1307	1307	5.47
14	A	1261	1261	7.13
15	A	1221	1221	9.20
16	A	1200	1200	2.72
17	A	1163	1163	218.51
18	A	1100	1100	9.05
19	A	1055	1055	76.77
20	A	1009	1009	21.37
21	A	934	934	5.12
22	A	895	895	8.02
23	A	874	874	21.22
24	A	803	803	4.14
25	A	684	684	4.10
26	A	642	642	5.02
27	A	538	538	3.43
28	A	490	490	3.03
29	A	200	200	1.74
30	A	146	146	1.20

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: B3LYPultrafine/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: B3LYPultrafine/Def2TZVPP

States and conformations

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