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	hartrees
Energy at 0K	-306.438763
Energy at 298.15K
HF Energy	-306.438763
Nuclear repulsion energy	241.172217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3026	5.51
2	A	3168	3016	21.45
3	A	3159	3006	12.91
4	A	3102	2952	20.76
5	A	3093	2944	4.82
6	A	3083	2934	39.92
7	A	1894	1803	454.58
8	A	1536	1462	1.06
9	A	1508	1435	8.89
10	A	1470	1399	10.02
11	A	1411	1343	25.18
12	A	1355	1290	2.01
13	A	1318	1254	15.05
14	A	1269	1208	13.04
15	A	1233	1173	34.18
16	A	1206	1147	4.46
17	A	1203	1145	201.66
18	A	1106	1053	24.87
19	A	1092	1039	60.88
20	A	1027	977	17.45
21	A	954	908	4.01
22	A	906	863	8.59
23	A	890	847	12.68
24	A	821	781	4.55
25	A	689	656	4.75
26	A	644	613	4.99
27	A	535	510	3.39
28	A	492	468	3.54
29	A	208	198	2.36
30	A	150	143	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-0.003	0.003
C2	-0.026	1.202	0.167
C3	-1.400	0.666	-0.218
C4	-1.263	-0.817	0.129
O5	0.126	-1.127	-0.047
O6	2.080	-0.029	-0.070
H7	0.337	2.032	-0.439
H8	0.020	1.512	1.216
H9	-1.570	0.788	-1.291
H10	-2.227	1.141	0.313
H11	-1.834	-1.482	-0.520
H12	-1.530	-1.023	1.171

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5177	2.3881	2.2982	1.3561	1.2008	2.1521	2.1240	2.8830	3.3269	3.1363	2.8681
C2	1.5177		1.5242	2.3687	2.3444	2.4513	1.0897	1.0956	2.1634	2.2065	3.3080	2.8680
C3	2.3881	1.5242		1.5295	2.3608	3.5521	2.2213	2.1883	1.0934	1.0912	2.2118	2.1909
C4	2.2982	2.3687	1.5295		1.4343	3.4409	3.3173	2.8731	2.1653	2.1900	1.0902	1.0952
O5	1.3561	2.3444	2.3608	1.4343		2.2418	3.1906	2.9285	2.8446	3.2878	2.0468	2.0590
O6	1.2008	2.4513	3.5521	3.4409	2.2418		2.7244	2.8768	3.9351	4.4795	4.1991	3.9452
H7	2.1521	1.0897	2.2213	3.3173	3.1906	2.7244		1.7640	2.4317	2.8170	4.1313	3.9264
H8	2.1240	1.0956	2.1883	2.8731	2.9285	2.8768	1.7640		3.0560	2.4498	3.9261	2.9721
H9	2.8830	2.1634	1.0934	2.1653	2.8446	3.9351	2.4317	3.0560		1.7686	2.4115	3.0570
H10	3.3269	2.2065	1.0912	2.1900	3.2878	4.4795	2.8170	2.4498	1.7686		2.7794	2.4301
H11	3.1363	3.3080	2.2118	1.0902	2.0468	4.1991	4.1313	3.9261	2.4115	2.7794		1.7783
H12	2.8681	2.8680	2.1909	1.0952	2.0590	3.9452	3.9264	2.9721	3.0570	2.4301	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.459	C1	C2	H7	110.176
C1	C2	H8	107.641	C1	O5	C4	110.864
C2	C1	O5	109.201	C2	C1	O6	128.398
C2	C3	C4	101.736	C2	C3	H9	110.401
C2	C3	H10	114.034	C3	C2	H7	115.376
C3	C2	H8	112.267	C3	C4	O5	105.559
C3	C4	H11	114.145	C3	C4	H12	112.120
C4	C3	H9	110.175	C4	C3	H10	112.293
O5	C1	O6	122.399	O5	C4	H11	107.566
O5	C4	H12	108.229	H7	C2	H8	107.648
H9	C3	H10	108.110	H11	C4	H12	108.925

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

using model chemistry: mPW1PW91/6-31+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	0.316
2	C	-0.234
3	C	-0.351
4	C	-0.130
5	O	-0.280
6	O	-0.459
7	H	0.209
8	H	0.210
9	H	0.192
10	H	0.182
11	H	0.175
12	H	0.171

	x	y	z	Total
	-4.659	1.645	0.434	4.960
CHELPG
AIM
ESP

	x	y	z
x	8.826	0.368	-0.095
y	0.368	7.190	0.033
z	-0.095	0.033	5.892

<r²>	139.671
(<r²>)^1/2	11.818

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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