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	hartrees
Energy at 0K	-306.606881
Energy at 298.15K
HF Energy	-306.606881
Nuclear repulsion energy	240.812256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3018	8.56
2	A	3111	3008	22.71
3	A	3100	2998	15.78
4	A	3054	2953	21.07
5	A	3043	2943	5.41
6	A	3034	2934	37.14
7	A	1852	1791	438.14
8	A	1530	1479	0.90
9	A	1504	1454	6.16
10	A	1470	1421	8.46
11	A	1397	1351	17.11
12	A	1344	1299	1.02
13	A	1306	1263	5.24
14	A	1261	1220	7.50
15	A	1219	1179	9.46
16	A	1200	1160	2.60
17	A	1162	1124	217.07
18	A	1098	1062	9.31
19	A	1054	1019	78.95
20	A	1008	975	20.38
21	A	932	902	4.98
22	A	894	864	8.90
23	A	874	845	20.61
24	A	802	776	4.14
25	A	684	661	4.19
26	A	641	620	5.05
27	A	537	519	3.86
28	A	490	474	3.07
29	A	201	194	1.86
30	A	146	142	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.888	-0.003	0.003
C2	-0.023	1.206	0.161
C3	-1.406	0.669	-0.210
C4	-1.269	-0.822	0.124
O5	0.129	-1.130	-0.045
O6	2.081	-0.030	-0.068
H7	0.334	2.028	-0.454
H8	0.030	1.527	1.204
H9	-1.591	0.800	-1.276
H10	-2.222	1.138	0.335
H11	-1.832	-1.477	-0.536
H12	-1.543	-1.040	1.159

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5220	2.3996	2.3105	1.3601	1.1948	2.1537	2.1257	2.9030	3.3298	3.1406	2.8852
C2	1.5220		1.5287	2.3799	2.3498	2.4508	1.0868	1.0926	2.1655	2.2069	3.3097	2.8895
C3	2.3996	1.5287		1.5336	2.3700	3.5585	2.2208	2.1900	1.0903	1.0882	2.2118	2.1934
C4	2.3105	2.3799	1.5336		1.4410	3.4471	3.3200	2.8927	2.1664	2.1899	1.0873	1.0922
O5	1.3601	2.3498	2.3700	1.4410		2.2406	3.1907	2.9371	2.8631	3.2888	2.0508	2.0620
O6	1.1948	2.4508	3.5585	3.4471	2.2406		2.7267	2.8717	3.9537	4.4769	4.1977	3.9569
H7	2.1537	1.0868	2.2208	3.3200	3.1907	2.7267		1.7586	2.4272	2.8190	4.1207	3.9413
H8	2.1257	1.0926	2.1900	2.8927	2.9371	2.8717	1.7586		3.0511	2.4452	3.9390	3.0106
H9	2.9030	2.1655	1.0903	2.1664	2.8631	3.9537	2.4272	3.0511		1.7630	2.4058	3.0518
H10	3.3298	2.2069	1.0882	2.1899	3.2888	4.4769	2.8190	2.4452	1.7630		2.7840	2.4257
H11	3.1406	3.3097	2.2118	1.0873	2.0508	4.1977	4.1207	3.9390	2.4058	2.7840		1.7736
H12	2.8852	2.8895	2.1934	1.0922	2.0620	3.9569	3.9413	3.0106	3.0518	2.4257	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.732	C1	C2	H7	110.175
C1	C2	H8	107.645	C1	O5	C4	111.114
C2	C1	O5	109.104	C2	C1	O6	128.467
C2	C3	C4	102.002	C2	C3	H9	110.438
C2	C3	H10	113.929	C3	C2	H7	115.189
C3	C2	H8	112.258	C3	C4	O5	105.597
C3	C4	H11	114.029	C3	C4	H12	112.208
C4	C3	H9	110.167	C4	C3	H10	112.170
O5	C1	O6	122.429	O5	C4	H11	107.590
O5	C4	H12	108.186	H7	C2	H8	107.589
H9	C3	H10	108.058	H11	C4	H12	108.933

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.993
2	C	-0.372
3	C	-0.269
4	C	0.065
5	O	-0.653
6	O	-0.737
7	H	0.164
8	H	0.181
9	H	0.164
10	H	0.151
11	H	0.156
12	H	0.156

	x	y	z	Total
	-4.503	1.537	0.392	4.775
CHELPG
AIM
ESP

	x	y	z
x	9.318	0.311	-0.073
y	0.311	7.764	0.024
z	-0.073	0.024	6.277

<r²>	140.314
(<r²>)^1/2	11.845

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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