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	hartrees
Energy at 0K	-306.376988
Energy at 298.15K
HF Energy	-306.376988
Nuclear repulsion energy	241.141835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3023	12.29
2	A	3170	3018	13.29
3	A	3162	3011	10.78
4	A	3102	2954	19.70
5	A	3096	2948	4.40
6	A	3088	2940	36.32
7	A	1921	1829	476.75
8	A	1539	1465	1.05
9	A	1508	1436	8.50
10	A	1469	1399	10.16
11	A	1413	1345	31.52
12	A	1352	1287	3.08
13	A	1315	1252	21.07
14	A	1269	1208	21.52
15	A	1230	1172	71.52
16	A	1210	1152	167.92
17	A	1203	1145	3.26
18	A	1115	1062	77.96
19	A	1099	1046	12.00
20	A	1025	976	11.23
21	A	952	906	3.65
22	A	907	864	11.49
23	A	890	848	9.89
24	A	823	783	4.75
25	A	691	658	6.03
26	A	641	610	4.54
27	A	531	505	4.07
28	A	495	471	4.09
29	A	212	202	2.62
30	A	149	142	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-0.004	0.003
C2	-0.027	1.204	0.173
C3	-1.398	0.666	-0.228
C4	-1.263	-0.817	0.136
O5	0.124	-1.128	-0.051
O6	2.078	-0.030	-0.071
H7	0.344	2.038	-0.424
H8	0.008	1.499	1.228
H9	-1.550	0.775	-1.305
H10	-2.231	1.145	0.289
H11	-1.841	-1.486	-0.502
H12	-1.520	-1.006	1.184

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5214	2.3880	2.2979	1.3566	1.1983	2.1542	2.1266	2.8696	3.3312	3.1414	2.8584
C2	1.5214		1.5270	2.3695	2.3476	2.4518	1.0900	1.0959	2.1656	2.2085	3.3145	2.8527
C3	2.3880	1.5270		1.5327	2.3593	3.5485	2.2259	2.1889	1.0938	1.0912	2.2141	2.1916
C4	2.2979	2.3695	1.5327		1.4339	3.4387	3.3231	2.8586	2.1667	2.1935	1.0904	1.0958
O5	1.3566	2.3476	2.3593	1.4339		2.2413	3.1948	2.9238	2.8280	3.2911	2.0480	2.0603
O6	1.1983	2.4518	3.5485	3.4387	2.2413		2.7212	2.8823	3.9155	4.4811	4.2031	3.9341
H7	2.1542	1.0900	2.2259	3.3231	3.1948	2.7212		1.7695	2.4405	2.8169	4.1469	3.9145
H8	2.1266	1.0959	2.1889	2.8586	2.9238	2.8823	1.7695		3.0609	2.4543	3.9145	2.9347
H9	2.8696	2.1656	1.0938	2.1667	2.8280	3.9155	2.4405	3.0609		1.7727	2.4175	3.0613
H10	3.3312	2.2085	1.0912	2.1935	3.2911	4.4811	2.8169	2.4543	1.7727		2.7752	2.4362
H11	3.1414	3.3145	2.2141	1.0904	2.0480	4.2031	4.1469	3.9145	2.4175	2.7752		1.7822
H12	2.8584	2.8527	2.1916	1.0958	2.0603	3.9341	3.9145	2.9347	3.0613	2.4362	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.140	C1	C2	H7	110.068
C1	C2	H8	107.572	C1	O5	C4	110.837
C2	C1	O5	109.181	C2	C1	O6	128.312
C2	C3	C4	101.509	C2	C3	H9	110.352
C2	C3	H10	113.999	C3	C2	H7	115.535
C3	C2	H8	112.091	C3	C4	O5	105.321
C3	C4	H11	114.093	C3	C4	H12	111.909
C4	C3	H9	110.044	C4	C3	H10	112.343
O5	C1	O6	122.507	O5	C4	H11	107.678
O5	C4	H12	108.329	H7	C2	H8	108.103
H9	C3	H10	108.457	H11	C4	H12	109.215

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

using model chemistry: M06-2X/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	0.423
2	C	-0.289
3	C	-0.354
4	C	-0.088
5	O	-0.335
6	O	-0.461
7	H	0.203
8	H	0.204
9	H	0.184
10	H	0.176
11	H	0.170
12	H	0.165

	x	y	z	Total
	-4.616	1.679	0.450	4.933
CHELPG
AIM
ESP

	x	y	z
x	8.767	0.379	-0.095
y	0.379	7.114	0.035
z	-0.095	0.035	5.951

<r²>	139.756
(<r²>)^1/2	11.822

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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