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	hartrees
Energy at 0K	-306.176751
Energy at 298.15K
HF Energy	-305.889667
Nuclear repulsion energy	240.256371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3021	12.49
2	A	3176	3015	24.97
3	A	3164	3003	12.79
4	A	3112	2953	19.65
5	A	3099	2941	6.00
6	A	3094	2937	41.09
7	A	1879	1783	337.62
8	A	1574	1494	0.46
9	A	1546	1467	4.65
10	A	1515	1438	7.30
11	A	1426	1354	17.10
12	A	1378	1308	2.03
13	A	1338	1270	8.68
14	A	1283	1218	8.72
15	A	1245	1182	13.07
16	A	1220	1158	4.45
17	A	1193	1132	212.90
18	A	1121	1064	9.22
19	A	1079	1024	67.48
20	A	1025	973	22.34
21	A	954	906	4.85
22	A	914	868	9.38
23	A	893	848	17.17
24	A	816	775	5.37
25	A	683	649	4.66
26	A	644	611	4.41
27	A	534	506	3.58
28	A	487	462	3.54
29	A	215	204	2.47
30	A	153	145	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.887	-0.002	0.004
C2	-0.028	1.205	0.178
C3	-1.399	0.668	-0.232
C4	-1.272	-0.815	0.134
O5	0.123	-1.137	-0.045
O6	2.089	-0.029	-0.075
H7	0.339	2.044	-0.413
H8	-0.002	1.501	1.232
H9	-1.543	0.777	-1.310
H10	-2.236	1.151	0.275
H11	-1.847	-1.484	-0.506
H12	-1.539	-1.004	1.179

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5241	2.3936	2.3101	1.3684	1.2052	2.1589	2.1345	2.8706	3.3402	3.1515	2.8751
C2	1.5241		1.5280	2.3723	2.3567	2.4631	1.0901	1.0958	2.1660	2.2112	3.3176	2.8571
C3	2.3936	1.5280		1.5330	2.3684	3.5604	2.2243	2.1881	1.0934	1.0916	2.2157	2.1923
C4	2.3101	2.3723	1.5330		1.4427	3.4579	3.3270	2.8603	2.1668	2.1946	1.0901	1.0949
O5	1.3684	2.3567	2.3684	1.4427		2.2568	3.2092	2.9333	2.8354	3.3022	2.0532	2.0685
O6	1.2052	2.4631	3.5604	3.4579	2.2568		2.7336	2.9019	3.9203	4.4971	4.2189	3.9603
H7	2.1589	1.0901	2.2243	3.3270	3.2092	2.7336		1.7659	2.4399	2.8116	4.1520	3.9182
H8	2.1345	1.0958	2.1881	2.8603	2.9333	2.9019	1.7659		3.0597	2.4556	3.9161	2.9391
H9	2.8706	2.1660	1.0934	2.1668	2.8354	3.9203	2.4399	3.0597		1.7701	2.4196	3.0609
H10	3.3402	2.2112	1.0916	2.1946	3.3022	4.4971	2.8116	2.4556	1.7701		2.7761	2.4389
H11	3.1515	3.3176	2.2157	1.0901	2.0532	4.2189	4.1520	3.9161	2.4196	2.7761		1.7788
H12	2.8751	2.8571	2.1923	1.0949	2.0685	3.9603	3.9182	2.9391	3.0609	2.4389	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.304	C1	C2	H7	110.239
C1	C2	H8	108.008	C1	O5	C4	110.494
C2	C1	O5	109.009	C2	C1	O6	128.587
C2	C3	C4	101.612	C2	C3	H9	110.336
C2	C3	H10	114.115	C3	C2	H7	115.310
C3	C2	H8	111.960	C3	C4	O5	105.440
C3	C4	H11	114.213	C3	C4	H12	111.994
C4	C3	H9	110.054	C4	C3	H10	112.388
O5	C1	O6	122.403	O5	C4	H11	107.496
O5	C4	H12	108.419	H7	C2	H8	107.776
H9	C3	H10	108.220	H11	C4	H12	108.988

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

using model chemistry: B2PLYP/6-31G*

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	0.618
2	C	-0.405
3	C	-0.333
4	C	-0.043
5	O	-0.463
6	O	-0.446
7	H	0.197
8	H	0.192
9	H	0.175
10	H	0.169
11	H	0.176
12	H	0.163

	x	y	z	Total
	-4.232	1.509	0.408	4.512
CHELPG
AIM
ESP

	x	y	z
x	7.872	0.469	-0.120
y	0.469	6.214	0.032
z	-0.120	0.032	5.239

<r²>	140.184
(<r²>)^1/2	11.840

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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