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	hartrees
Energy at 0K	-306.514184
Energy at 298.15K
HF Energy	-306.514184
Nuclear repulsion energy	239.851458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3029	9.64
2	A	3134	3022	23.37
3	A	3121	3009	16.08
4	A	3070	2960	23.79
5	A	3060	2951	6.30
6	A	3054	2945	40.41
7	A	1854	1788	441.57
8	A	1531	1476	0.50
9	A	1506	1452	6.63
10	A	1471	1419	8.66
11	A	1398	1348	19.97
12	A	1346	1298	1.58
13	A	1308	1261	8.35
14	A	1257	1212	9.33
15	A	1219	1176	12.34
16	A	1197	1154	3.22
17	A	1172	1130	226.79
18	A	1098	1059	7.78
19	A	1057	1019	75.08
20	A	1008	972	23.36
21	A	933	900	5.46
22	A	896	864	8.88
23	A	876	845	18.14
24	A	805	776	4.71
25	A	679	654	4.31
26	A	639	616	5.41
27	A	533	514	3.98
28	A	485	467	3.18
29	A	203	196	2.34
30	A	148	142	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.889	-0.002	0.003
C2	-0.024	1.209	0.164
C3	-1.409	0.671	-0.213
C4	-1.275	-0.822	0.127
O5	0.127	-1.135	-0.046
O6	2.092	-0.030	-0.068
H7	0.337	2.035	-0.452
H8	0.027	1.529	1.212
H9	-1.589	0.799	-1.286
H10	-2.231	1.146	0.328
H11	-1.841	-1.484	-0.532
H12	-1.545	-1.037	1.168

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5254	2.4040	2.3170	1.3654	1.2052	2.1597	2.1333	2.9058	3.3402	3.1511	2.8894
C2	1.5254		1.5330	2.3862	2.3583	2.4627	1.0914	1.0971	2.1724	2.2143	3.3222	2.8927
C3	2.4040	1.5330		1.5376	2.3767	3.5729	2.2283	2.1974	1.0949	1.0928	2.2207	2.2008
C4	2.3170	2.3862	1.5376		1.4469	3.4637	3.3315	2.8987	2.1735	2.1973	1.0915	1.0963
O5	1.3654	2.3583	2.3767	1.4469		2.2534	3.2029	2.9481	2.8675	3.3019	2.0567	2.0686
O6	1.2052	2.4627	3.5729	3.4637	2.2534		2.7375	2.8870	3.9646	4.4972	4.2176	3.9703
H7	2.1597	1.0914	2.2283	3.3315	3.2029	2.7375		1.7661	2.4358	2.8273	4.1391	3.9501
H8	2.1333	1.0971	2.1974	2.8987	2.9481	2.8870	1.7661		3.0629	2.4548	3.9505	3.0099
H9	2.9058	2.1724	1.0949	2.1735	2.8675	3.9646	2.4358	3.0629		1.7708	2.4175	3.0647
H10	3.3402	2.2143	1.0928	2.1973	3.3019	4.4972	2.8273	2.4548	1.7708		2.7939	2.4373
H11	3.1511	3.3222	2.2207	1.0915	2.0567	4.2176	4.1391	3.9505	2.4175	2.7939		1.7816
H12	2.8894	2.8927	2.2008	1.0963	2.0686	3.9703	3.9501	3.0099	3.0647	2.4373	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.633	C1	C2	H7	110.141
C1	C2	H8	107.751	C1	O5	C4	110.916
C2	C1	O5	109.210	C2	C1	O6	128.437
C2	C3	C4	101.993	C2	C3	H9	110.403
C2	C3	H10	113.923	C3	C2	H7	115.187
C3	C2	H8	112.272	C3	C4	O5	105.525
C3	C4	H11	114.197	C3	C4	H12	112.263
C4	C3	H9	110.168	C4	C3	H10	112.195
O5	C1	O6	122.352	O5	C4	H11	107.413
O5	C4	H12	108.064	H7	C2	H8	107.607
H9	C3	H10	108.078	H11	C4	H12	109.045

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

using model chemistry: B3LYP/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	-0.309
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
	-4.680	1.660	0.425	4.984
CHELPG
AIM
ESP

	x	y	z
x	9.041	0.376	-0.096
y	0.376	7.371	0.035
z	-0.096	0.035	5.998

<r²>	141.293
(<r²>)^1/2	11.887

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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