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	hartrees
Energy at 0K	-306.221862
Energy at 298.15K
HF Energy	-306.221862
Nuclear repulsion energy	241.785624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3030	11.17
2	A	3151	3020	30.49
3	A	3141	3010	16.89
4	A	3085	2957	24.79
5	A	3075	2947	6.70
6	A	3065	2938	44.95
7	A	1911	1832	419.69
8	A	1540	1476	1.24
9	A	1508	1446	9.74
10	A	1474	1413	10.78
11	A	1413	1354	19.09
12	A	1357	1300	1.42
13	A	1318	1264	14.06
14	A	1278	1225	10.24
15	A	1236	1184	25.41
16	A	1213	1162	2.10
17	A	1194	1144	211.26
18	A	1110	1063	34.54
19	A	1097	1051	54.01
20	A	1026	984	16.62
21	A	958	918	3.23
22	A	908	870	10.08
23	A	891	854	13.53
24	A	821	787	4.47
25	A	692	664	5.10
26	A	644	617	4.52
27	A	535	513	2.72
28	A	496	476	3.66
29	A	216	207	2.36
30	A	154	147	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-0.002	0.003
C2	-0.030	1.198	0.174
C3	-1.395	0.662	-0.228
C4	-1.257	-0.814	0.134
O5	0.126	-1.126	-0.047
O6	2.072	-0.027	-0.073
H7	0.338	2.039	-0.414
H8	0.003	1.495	1.229
H9	-1.544	0.773	-1.306
H10	-2.233	1.141	0.281
H11	-1.834	-1.486	-0.502
H12	-1.521	-1.005	1.180

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5175	2.3832	2.2918	1.3561	1.1923	2.1535	2.1252	2.8639	3.3300	3.1360	2.8579
C2	1.5175		1.5203	2.3571	2.3405	2.4453	1.0896	1.0960	2.1593	2.2063	3.3038	2.8442
C3	2.3832	1.5203		1.5259	2.3544	3.5378	2.2207	2.1832	1.0937	1.0913	2.2094	2.1853
C4	2.2918	2.3571	1.5259		1.4290	3.4269	3.3139	2.8485	2.1616	2.1900	1.0902	1.0957
O5	1.3561	2.3405	2.3544	1.4290		2.2356	3.1938	2.9177	2.8250	3.2882	2.0436	2.0574
O6	1.1923	2.4453	3.5378	3.4269	2.2356		2.7188	2.8795	3.9032	4.4744	4.1915	3.9291
H7	2.1535	1.0896	2.2207	3.3139	3.1938	2.7188		1.7624	2.4371	2.8102	4.1410	3.9064
H8	2.1252	1.0960	2.1832	2.8485	2.9177	2.8795	1.7624		3.0553	2.4534	3.9051	2.9277
H9	2.8639	2.1593	1.0937	2.1616	2.8250	3.9032	2.4371	3.0553		1.7685	2.4148	3.0557
H10	3.3300	2.2063	1.0913	2.1900	3.2882	4.4744	2.8102	2.4534	1.7685		2.7699	2.4326
H11	3.1360	3.3038	2.2094	1.0902	2.0436	4.1915	4.1410	3.9051	2.4148	2.7699		1.7769
H12	2.8579	2.8442	2.1853	1.0957	2.0574	3.9291	3.9064	2.9277	3.0557	2.4326	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.351	C1	C2	H7	110.304
C1	C2	H8	107.720	C1	O5	C4	110.722
C2	C1	O5	108.942	C2	C1	O6	128.554
C2	C3	C4	101.390	C2	C3	H9	110.320
C2	C3	H10	114.298	C3	C2	H7	115.624
C3	C2	H8	112.094	C3	C4	O5	105.605
C3	C4	H11	114.209	C3	C4	H12	111.888
C4	C3	H9	110.114	C4	C3	H10	112.540
O5	C1	O6	122.503	O5	C4	H11	107.671
O5	C4	H12	108.442	H7	C2	H8	107.481
H9	C3	H10	108.069	H11	C4	H12	108.764

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

using model chemistry: PBE1PBE/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	0.444
2	C	-0.595
3	C	-0.507
4	C	-0.229
5	O	-0.280
6	O	-0.324
7	H	0.268
8	H	0.263
9	H	0.248
10	H	0.244
11	H	0.239
12	H	0.229

	x	y	z	Total
	-4.258	1.495	0.411	4.531
CHELPG
AIM
ESP

	x	y	z
x	8.098	0.444	-0.084
y	0.444	6.588	0.017
z	-0.084	0.017	5.495

<r²>	138.768
(<r²>)^1/2	11.780

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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