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	hartrees
Energy at 0K	-306.514187
Energy at 298.15K
HF Energy	-306.514187
Nuclear repulsion energy	239.853006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3024	10.40
2	A	3135	3018	22.53
3	A	3121	3004	16.10
4	A	3070	2955	23.82
5	A	3060	2946	6.54
6	A	3055	2941	40.02
7	A	1854	1785	441.27
8	A	1531	1474	0.49
9	A	1506	1450	6.62
10	A	1472	1417	8.67
11	A	1398	1346	19.98
12	A	1346	1295	1.60
13	A	1308	1259	8.28
14	A	1258	1211	9.47
15	A	1219	1174	12.17
16	A	1197	1153	3.18
17	A	1172	1128	226.55
18	A	1099	1058	7.71
19	A	1056	1017	74.81
20	A	1008	970	23.87
21	A	934	899	5.53
22	A	896	862	8.97
23	A	876	844	18.25
24	A	805	775	4.73
25	A	679	653	4.30
26	A	639	615	5.43
27	A	534	514	3.98
28	A	485	467	3.17
29	A	204	196	2.36
30	A	148	143	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.889	-0.002	0.002
C2	-0.024	1.209	0.163
C3	-1.409	0.671	-0.213
C4	-1.275	-0.822	0.127
O5	0.128	-1.135	-0.047
O6	2.092	-0.030	-0.068
H7	0.337	2.035	-0.452
H8	0.027	1.529	1.211
H9	-1.590	0.800	-1.285
H10	-2.231	1.146	0.329
H11	-1.841	-1.484	-0.532
H12	-1.544	-1.037	1.168

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5251	2.4039	2.3171	1.3655	1.2052	2.1595	2.1331	2.9060	3.3399	3.1510	2.8892
C2	1.5251		1.5328	2.3861	2.3583	2.4624	1.0914	1.0971	2.1722	2.2140	3.3219	2.8926
C3	2.4039	1.5328		1.5376	2.3770	3.5728	2.2280	2.1972	1.0948	1.0928	2.2207	2.2008
C4	2.3171	2.3861	1.5376		1.4472	3.4638	3.3313	2.8987	2.1736	2.1972	1.0914	1.0962
O5	1.3655	2.3583	2.3770	1.4472		2.2534	3.2029	2.9482	2.8683	3.3020	2.0567	2.0684
O6	1.2052	2.4624	3.5728	3.4638	2.2534		2.7375	2.8864	3.9652	4.4968	4.2176	3.9698
H7	2.1595	1.0914	2.2280	3.3313	3.2029	2.7375		1.7660	2.4354	2.8269	4.1388	3.9499
H8	2.1331	1.0971	2.1972	2.8987	2.9482	2.8864	1.7660		3.0626	2.4543	3.9504	3.0100
H9	2.9060	2.1722	1.0948	2.1736	2.8683	3.9652	2.4354	3.0626		1.7706	2.4177	3.0648
H10	3.3399	2.2140	1.0928	2.1972	3.3020	4.4968	2.8269	2.4543	1.7706		2.7940	2.4374
H11	3.1510	3.3219	2.2207	1.0914	2.0567	4.2176	4.1388	3.9504	2.4177	2.7940		1.7816
H12	2.8892	2.8926	2.2008	1.0962	2.0684	3.9698	3.9499	3.0100	3.0648	2.4374	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.648	C1	C2	H7	110.144
C1	C2	H8	107.759	C1	O5	C4	110.897
C2	C1	O5	109.216	C2	C1	O6	128.438
C2	C3	C4	101.997	C2	C3	H9	110.410
C2	C3	H10	113.914	C3	C2	H7	115.176
C3	C2	H8	112.272	C3	C4	O5	105.528
C3	C4	H11	114.209	C3	C4	H12	112.277
C4	C3	H9	110.189	C4	C3	H10	112.190
O5	C1	O6	122.345	O5	C4	H11	107.398
O5	C4	H12	108.029	H7	C2	H8	107.595
H9	C3	H10	108.064	H11	C4	H12	109.060

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.382
2	C	-0.211
3	C	-0.308
4	C	-0.061
5	O	-0.318
6	O	-0.473
7	H	0.183
8	H	0.184
9	H	0.166
10	H	0.155
11	H	0.152
12	H	0.150

	x	y	z	Total
	-4.681	1.662	0.424	4.985
CHELPG
AIM
ESP

	x	y	z
x	9.040	0.376	-0.096
y	0.376	7.371	0.035
z	-0.096	0.035	5.997

<r²>	141.290
(<r²>)^1/2	11.887

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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