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	hartrees
Energy at 0K	-306.569393
Energy at 298.15K
HF Energy	-306.569393
Nuclear repulsion energy	240.450027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3023	19.78
2	A	3122	3017	29.82
3	A	3108	3003	20.88
4	A	3059	2956	28.88
5	A	3048	2946	9.08
6	A	3043	2941	44.49
7	A	1872	1809	402.27
8	A	1542	1490	0.52
9	A	1514	1463	7.24
10	A	1483	1433	8.99
11	A	1405	1358	13.67
12	A	1353	1307	0.64
13	A	1315	1270	6.78
14	A	1270	1227	7.92
15	A	1227	1185	9.47
16	A	1209	1168	2.53
17	A	1160	1121	221.86
18	A	1106	1069	13.99
19	A	1059	1023	75.94
20	A	1010	976	21.64
21	A	937	905	4.47
22	A	900	870	9.50
23	A	877	848	20.88
24	A	803	776	4.78
25	A	682	659	4.58
26	A	642	620	4.93
27	A	537	519	3.31
28	A	489	472	3.19
29	A	209	202	2.37
30	A	151	146	0.73

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	-1.292
H10	-2.233	1.144	0.308
H11	-1.837	-1.485	-0.521
H12	-1.539	-1.027	1.170

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5264	2.4018	2.3130	1.3656	1.1950	2.1602	2.1351	2.8944	3.3416	3.1491	2.8834
C2	1.5264		1.5297	2.3781	2.3552	2.4561	1.0895	1.0955	2.1678	2.2120	3.3167	2.8771
C3	2.4018	1.5297		1.5352	2.3720	3.5600	2.2251	2.1919	1.0932	1.0911	2.2171	2.1952
C4	2.3130	2.3781	1.5352		1.4420	3.4503	3.3266	2.8829	2.1699	2.1961	1.0895	1.0946
O5	1.3656	2.3552	2.3720	1.4420		2.2464	3.2030	2.9411	2.8549	3.2998	2.0523	2.0656
O6	1.1950	2.4561	3.5600	3.4503	2.2464		2.7316	2.8868	3.9411	4.4888	4.2068	3.9567
H7	2.1602	1.0895	2.2251	3.3266	3.2030	2.7316		1.7610	2.4360	2.8190	4.1406	3.9347
H8	2.1351	1.0955	2.1919	2.8829	2.9411	2.8868	1.7610		3.0581	2.4540	3.9349	2.9836
H9	2.8944	2.1678	1.0932	2.1699	2.8549	3.9411	2.4360	3.0581		1.7667	2.4173	3.0600
H10	3.3416	2.2120	1.0911	2.1961	3.2998	4.4888	2.8190	2.4540	1.7667		2.7852	2.4366
H11	3.1491	3.3167	2.2171	1.0895	2.0523	4.2068	4.1406	3.9349	2.4173	2.7852		1.7768
H12	2.8834	2.8771	2.1952	1.0946	2.0656	3.9567	3.9347	2.9836	3.0600	2.4366	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.609	C1	C2	H7	110.223
C1	C2	H8	107.912	C1	O5	C4	110.910
C2	C1	O5	108.930	C2	C1	O6	128.573
C2	C3	C4	101.779	C2	C3	H9	110.376
C2	C3	H10	114.093	C3	C2	H7	115.299
C3	C2	H8	112.163	C3	C4	O5	105.598
C3	C4	H11	114.207	C3	C4	H12	112.095
C4	C3	H9	110.159	C4	C3	H10	112.383
O5	C1	O6	122.495	O5	C4	H11	107.512
O5	C4	H12	108.256	H7	C2	H8	107.409
H9	C3	H10	107.969	H11	C4	H12	108.877

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

using model chemistry: B3LYPultrafine/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	4.531
CHELPG
AIM
ESP

	x	y	z
x	8.211	0.456	-0.085
y	0.456	6.676	0.018
z	-0.085	0.018	5.531

<r²>	140.361
(<r²>)^1/2	11.847

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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