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	hartrees
Energy at 0K	-306.569390
Energy at 298.15K
HF Energy	-306.569390
Nuclear repulsion energy	240.451407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3024	18.84
2	A	3123	3018	30.79
3	A	3108	3004	20.86
4	A	3060	2957	28.73
5	A	3049	2946	8.87
6	A	3044	2941	44.90
7	A	1872	1809	402.29
8	A	1542	1490	0.52
9	A	1514	1463	7.23
10	A	1482	1433	9.02
11	A	1405	1357	13.68
12	A	1353	1308	0.62
13	A	1315	1270	6.86
14	A	1270	1227	7.79
15	A	1227	1186	9.64
16	A	1209	1168	2.51
17	A	1160	1121	221.85
18	A	1106	1069	13.99
19	A	1059	1023	75.97
20	A	1011	977	21.49
21	A	936	905	4.45
22	A	900	870	9.48
23	A	877	848	20.84
24	A	803	776	4.78
25	A	682	659	4.59
26	A	642	620	4.92
27	A	536	518	3.32
28	A	489	473	3.19
29	A	207	200	2.34
30	A	151	145	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.891	-0.002	0.003
C2	-0.026	1.207	0.168
C3	-1.405	0.668	-0.219
C4	-1.269	-0.821	0.129
O5	0.128	-1.134	-0.046
O6	2.083	-0.028	-0.071
H7	0.335	2.039	-0.435
H8	0.015	1.520	1.217
H9	-1.573	0.790	-1.293
H10	-2.233	1.144	0.307
H11	-1.837	-1.485	-0.521
H12	-1.539	-1.026	1.170

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5264	2.4017	2.3129	1.3656	1.1950	2.1602	2.1350	2.8938	3.3417	3.1491	2.8835
C2	1.5264		1.5297	2.3781	2.3553	2.4561	1.0895	1.0955	2.1676	2.2121	3.3167	2.8770
C3	2.4017	1.5297		1.5352	2.3720	3.5599	2.2252	2.1919	1.0932	1.0911	2.2170	2.1953
C4	2.3129	2.3781	1.5352		1.4419	3.4502	3.3267	2.8826	2.1698	2.1963	1.0896	1.0946
O5	1.3656	2.3553	2.3720	1.4419		2.2464	3.2031	2.9409	2.8545	3.3000	2.0523	2.0657
O6	1.1950	2.4561	3.5599	3.4502	2.2464		2.7315	2.8870	3.9403	4.4889	4.2067	3.9569
H7	2.1602	1.0895	2.2252	3.3267	3.2031	2.7315		1.7611	2.4360	2.8190	4.1407	3.9347
H8	2.1350	1.0955	2.1919	2.8826	2.9409	2.8870	1.7611		3.0581	2.4542	3.9346	2.9832
H9	2.8938	2.1676	1.0932	2.1698	2.8545	3.9403	2.4360	3.0581		1.7668	2.4172	3.0600
H10	3.3417	2.2121	1.0911	2.1963	3.3000	4.4889	2.8190	2.4542	1.7668		2.7851	2.4368
H11	3.1491	3.3167	2.2170	1.0896	2.0523	4.2067	4.1407	3.9346	2.4172	2.7851		1.7767
H12	2.8835	2.8770	2.1953	1.0946	2.0657	3.9569	3.9347	2.9832	3.0600	2.4368	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.603	C1	C2	H7	110.222
C1	C2	H8	107.911	C1	O5	C4	110.908
C2	C1	O5	108.932	C2	C1	O6	128.573
C2	C3	C4	101.772	C2	C3	H9	110.361
C2	C3	H10	114.098	C3	C2	H7	115.304
C3	C2	H8	112.160	C3	C4	O5	105.600
C3	C4	H11	114.198	C3	C4	H12	112.092
C4	C3	H9	110.153	C4	C3	H10	112.396
O5	C1	O6	122.493	O5	C4	H11	107.515
O5	C4	H12	108.272	H7	C2	H8	107.415
H9	C3	H10	107.977	H11	C4	H12	108.869

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

using model chemistry: B3LYP/6-311G*

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	0.413
2	C	-0.538
3	C	-0.461
4	C	-0.201
5	O	-0.285
6	O	-0.309
7	H	0.248
8	H	0.243
9	H	0.228
10	H	0.225
11	H	0.224
12	H	0.213

	x	y	z	Total
	-4.255	1.506	0.395	4.530
CHELPG
AIM
ESP

	x	y	z
x	8.210	0.456	-0.085
y	0.456	6.676	0.018
z	-0.085	0.018	5.532

<r²>	140.358
(<r²>)^1/2	11.847

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

using model chemistry: B3LYP/6-311G*

States and conformations

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