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	hartrees
Energy at 0K	-306.526695
Energy at 298.15K
HF Energy	-306.526695
Nuclear repulsion energy	241.775313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3019	6.38
2	A	3153	3008	21.50
3	A	3144	2999	13.82
4	A	3091	2949	19.63
5	A	3081	2939	4.12
6	A	3067	2926	38.07
7	A	1893	1806	439.85
8	A	1533	1463	1.34
9	A	1505	1436	9.35
10	A	1468	1401	9.94
11	A	1409	1345	18.67
12	A	1354	1292	0.97
13	A	1316	1255	12.14
14	A	1273	1214	11.40
15	A	1231	1174	16.44
16	A	1208	1153	1.87
17	A	1190	1135	222.47
18	A	1105	1054	15.99
19	A	1087	1037	72.89
20	A	1025	978	17.35
21	A	953	909	3.78
22	A	906	864	10.42
23	A	888	848	15.87
24	A	817	780	4.47
25	A	693	661	4.83
26	A	645	615	5.12
27	A	535	510	3.16
28	A	498	476	3.28
29	A	209	200	2.38
30	A	151	144	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-0.002	0.003
C2	-0.027	1.200	0.168
C3	-1.396	0.663	-0.220
C4	-1.259	-0.815	0.131
O5	0.127	-1.126	-0.048
O6	2.072	-0.028	-0.070
H7	0.336	2.031	-0.432
H8	0.016	1.504	1.217
H9	-1.560	0.781	-1.293
H10	-2.224	1.138	0.304
H11	-1.834	-1.479	-0.511
H12	-1.526	-1.013	1.172

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5166	2.3841	2.2940	1.3551	1.1926	2.1494	2.1202	2.8728	3.3226	3.1341	2.8619
C2	1.5166		1.5207	2.3623	2.3416	2.4439	1.0873	1.0933	2.1578	2.2018	3.3020	2.8554
C3	2.3841	1.5207		1.5260	2.3567	3.5400	2.2170	2.1833	1.0910	1.0887	2.2061	2.1832
C4	2.2940	2.3623	1.5260		1.4321	3.4291	3.3107	2.8610	2.1597	2.1855	1.0879	1.0932
O5	1.3551	2.3416	2.3567	1.4321		2.2340	3.1872	2.9212	2.8339	3.2833	2.0458	2.0584
O6	1.1926	2.4439	3.5400	3.4291	2.2340		2.7173	2.8694	3.9166	4.4674	4.1905	3.9324
H7	2.1494	1.0873	2.2170	3.3107	3.1872	2.7173		1.7609	2.4280	2.8094	4.1272	3.9124
H8	2.1202	1.0933	2.1833	2.8610	2.9212	2.8694	1.7609		3.0501	2.4464	3.9127	2.9523
H9	2.8728	2.1578	1.0910	2.1597	2.8339	3.9166	2.4280	3.0501		1.7657	2.4069	3.0486
H10	3.3226	2.2018	1.0887	2.1855	3.2833	4.4674	2.8094	2.4464	1.7657		2.7688	2.4223
H11	3.1341	3.3020	2.2061	1.0879	2.0458	4.1905	4.1272	3.9127	2.4069	2.7688		1.7739
H12	2.8619	2.8554	2.1832	1.0932	2.0584	3.9324	3.9124	2.9523	3.0486	2.4223	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.431	C1	C2	H7	110.185
C1	C2	H8	107.545	C1	O5	C4	110.759
C2	C1	O5	109.126	C2	C1	O6	128.471
C2	C3	C4	101.675	C2	C3	H9	110.339
C2	C3	H10	114.065	C3	C2	H7	115.438
C3	C2	H8	112.244	C3	C4	O5	105.588
C3	C4	H11	114.075	C3	C4	H12	111.866
C4	C3	H9	110.118	C4	C3	H10	112.332
O5	C1	O6	122.401	O5	C4	H11	107.766
O5	C4	H12	108.454	H7	C2	H8	107.707
H9	C3	H10	108.205	H11	C4	H12	108.838

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

using model chemistry: mPW1PW91/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	0.183
2	C	-0.234
3	C	-0.290
4	C	-0.111
5	O	-0.154
6	O	-0.285
7	H	0.166
8	H	0.158
9	H	0.150
10	H	0.146
11	H	0.141
12	H	0.129

	x	y	z	Total
	-4.509	1.621	0.425	4.810
CHELPG
AIM
ESP

	x	y	z
x	8.629	0.411	-0.092
y	0.411	7.031	0.023
z	-0.092	0.023	5.841

<r²>	138.944
(<r²>)^1/2	11.787

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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