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	hartrees
Energy at 0K	-306.472203
Energy at 298.15K
HF Energy	-306.472203
Nuclear repulsion energy	241.726112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3000	14.69
2	A	3163	2992	9.70
3	A	3158	2989	3.87
4	A	3097	2930	16.26
5	A	3091	2924	3.92
6	A	3083	2917	27.39
7	A	1919	1816	469.15
8	A	1541	1458	1.49
9	A	1509	1428	8.94
10	A	1471	1392	9.99
11	A	1415	1339	22.59
12	A	1354	1282	1.43
13	A	1318	1247	14.39
14	A	1278	1209	18.68
15	A	1231	1165	25.71
16	A	1210	1145	2.54
17	A	1202	1137	222.56
18	A	1112	1053	55.56
19	A	1101	1042	36.87
20	A	1025	970	11.83
21	A	953	902	3.60
22	A	910	861	12.97
23	A	891	843	13.08
24	A	821	777	5.10
25	A	695	658	5.98
26	A	643	609	5.08
27	A	531	502	3.83
28	A	501	474	4.03
29	A	215	204	2.73
30	A	148	140	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-0.004	0.004
C2	-0.028	1.202	0.175
C3	-1.394	0.663	-0.232
C4	-1.259	-0.815	0.139
O5	0.126	-1.127	-0.052
O6	2.071	-0.028	-0.072
H7	0.343	2.037	-0.414
H8	0.002	1.488	1.230
H9	-1.535	0.766	-1.308
H10	-2.228	1.143	0.276
H11	-1.841	-1.484	-0.490
H12	-1.514	-0.993	1.186

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5203	2.3839	2.2942	1.3553	1.1910	2.1513	2.1225	2.8563	3.3265	3.1391	2.8493
C2	1.5203		1.5244	2.3635	2.3449	2.4449	1.0867	1.0929	2.1599	2.2038	3.3090	2.8370
C3	2.3839	1.5244		1.5298	2.3551	3.5369	2.2217	2.1830	1.0906	1.0879	2.2090	2.1836
C4	2.2942	2.3635	1.5298		1.4325	3.4281	3.3170	2.8435	2.1606	2.1889	1.0872	1.0927
O5	1.3553	2.3449	2.3551	1.4325		2.2338	3.1913	2.9150	2.8140	3.2865	2.0464	2.0589
O6	1.1910	2.4449	3.5369	3.4281	2.2338		2.7141	2.8765	3.8940	4.4693	4.1949	3.9193
H7	2.1513	1.0867	2.2217	3.3170	3.1913	2.7141		1.7659	2.4376	2.8079	4.1440	3.8968
H8	2.1225	1.0929	2.1830	2.8435	2.9150	2.8765	1.7659		3.0540	2.4501	3.8977	2.9079
H9	2.8563	2.1599	1.0906	2.1606	2.8140	3.8940	2.4376	3.0540		1.7696	2.4140	3.0523
H10	3.3265	2.2038	1.0879	2.1889	3.2865	4.4693	2.8079	2.4501	1.7696		2.7642	2.4295
H11	3.1391	3.3090	2.2090	1.0872	2.0464	4.1949	4.1440	3.8977	2.4140	2.7642		1.7772
H12	2.8493	2.8370	2.1836	1.0927	2.0589	3.9193	3.8968	2.9079	3.0523	2.4295	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.070	C1	C2	H7	110.106
C1	C2	H8	107.495	C1	O5	C4	110.725
C2	C1	O5	109.126	C2	C1	O6	128.373
C2	C3	C4	101.407	C2	C3	H9	110.271
C2	C3	H10	114.011	C3	C2	H7	115.599
C3	C2	H8	111.987	C3	C4	O5	105.272
C3	C4	H11	114.086	C3	C4	H12	111.665
C4	C3	H9	109.951	C4	C3	H10	112.384
O5	C1	O6	122.500	O5	C4	H11	107.830
O5	C4	H12	108.495	H7	C2	H8	108.233
H9	C3	H10	108.651	H11	C4	H12	109.225

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

using model chemistry: M06-2X/TZVP

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	0.317
2	C	-0.349
3	C	-0.365
4	C	-0.126
5	O	-0.209
6	O	-0.329
7	H	0.194
8	H	0.195
9	H	0.183
10	H	0.174
11	H	0.158
12	H	0.157

	x	y	z	Total
	-4.577	1.698	0.456	4.903
CHELPG
AIM
ESP

	x	y	z
x	8.557	0.399	-0.083
y	0.399	6.937	0.026
z	-0.083	0.026	5.812

<r²>	139.073
(<r²>)^1/2	11.793

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

using model chemistry: M06-2X/TZVP

States and conformations

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