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	hartrees
Energy at 0K	-306.425627
Energy at 298.15K
HF Energy	-306.425627
Nuclear repulsion energy	239.750585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3034	11.30
2	A	3068	3021	28.76
3	A	3059	3012	19.26
4	A	3011	2965	25.86
5	A	3000	2954	7.27
6	A	2985	2939	45.41
7	A	1798	1771	401.16
8	A	1493	1470	0.45
9	A	1471	1448	4.95
10	A	1436	1414	7.36
11	A	1360	1339	12.74
12	A	1315	1295	1.02
13	A	1275	1256	4.25
14	A	1234	1215	4.45
15	A	1191	1173	6.18
16	A	1172	1154	3.08
17	A	1116	1098	183.82
18	A	1072	1055	16.42
19	A	1015	1000	53.00
20	A	980	965	45.94
21	A	914	900	5.13
22	A	874	861	8.68
23	A	849	836	30.22
24	A	780	768	4.33
25	A	665	655	3.06
26	A	624	615	4.70
27	A	519	511	3.05
28	A	476	468	2.18
29	A	198	195	1.57
30	A	141	139	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.892	0.001	0.003
C2	-0.027	1.207	0.165
C3	-1.407	0.671	-0.216
C4	-1.276	-0.819	0.127
O5	0.128	-1.141	-0.046
O6	2.092	-0.028	-0.069
H7	0.332	2.038	-0.443
H8	0.020	1.519	1.215
H9	-1.581	0.796	-1.289
H10	-2.231	1.145	0.321
H11	-1.846	-1.480	-0.529
H12	-1.546	-1.028	1.170

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5255	2.4052	2.3215	1.3741	1.2022	2.1596	2.1303	2.9014	3.3419	3.1576	2.8915
C2	1.5255		1.5293	2.3812	2.3625	2.4635	1.0906	1.0967	2.1678	2.2109	3.3183	2.8830
C3	2.4052	1.5293		1.5349	2.3808	3.5712	2.2243	2.1921	1.0942	1.0921	2.2172	2.1966
C4	2.3215	2.3812	1.5349		1.4509	3.4654	3.3283	2.8868	2.1696	2.1934	1.0915	1.0967
O5	1.3741	2.3625	2.3808	1.4509		2.2573	3.2098	2.9459	2.8663	3.3058	2.0603	2.0716
O6	1.2022	2.4635	3.5712	3.4654	2.2573		2.7390	2.8876	3.9565	4.4965	4.2218	3.9707
H7	2.1596	1.0906	2.2243	3.3283	3.2098	2.7390		1.7660	2.4329	2.8202	4.1384	3.9406
H8	2.1303	1.0967	2.1921	2.8868	2.9459	2.8876	1.7660		3.0591	2.4509	3.9394	2.9901
H9	2.9014	2.1678	1.0942	2.1696	2.8663	3.9565	2.4329	3.0591		1.7714	2.4136	3.0614
H10	3.3419	2.2109	1.0921	2.1934	3.3058	4.4965	2.8202	2.4509	1.7714		2.7865	2.4318
H11	3.1576	3.3183	2.2172	1.0915	2.0603	4.2218	4.1384	3.9394	2.4136	2.7865		1.7835
H12	2.8915	2.8830	2.1966	1.0967	2.0716	3.9707	3.9406	2.9901	3.0614	2.4318	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.878	C1	C2	H7	110.171
C1	C2	H8	107.534	C1	O5	C4	110.490
C2	C1	O5	109.014	C2	C1	O6	128.764
C2	C3	C4	101.989	C2	C3	H9	110.340
C2	C3	H10	113.960	C3	C2	H7	115.182
C3	C2	H8	112.133	C3	C4	O5	105.721
C3	C4	H11	114.103	C3	C4	H12	112.090
C4	C3	H9	110.096	C4	C3	H10	112.114
O5	C1	O6	122.221	O5	C4	H11	107.415
O5	C4	H12	108.002	H7	C2	H8	107.679
H9	C3	H10	108.242	H11	C4	H12	109.183

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.472
2	C	-0.043
3	C	-0.170
4	C	0.047
5	O	-0.320
6	O	-0.655
7	H	0.097
8	H	0.085
9	H	0.092
10	H	0.128
11	H	0.135
12	H	0.131

	x	y	z	Total
	-4.334	1.474	0.379	4.594
CHELPG
AIM
ESP

	x	y	z
x	9.778	0.332	-0.083
y	0.332	8.190	0.032
z	-0.083	0.032	6.555

<r²>	141.111
(<r²>)^1/2	11.879

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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