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	hartrees
Energy at 0K	-306.446628
Energy at 298.15K
HF Energy	-306.446628
Nuclear repulsion energy	239.857195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3077	11.32
2	A	3065	3065	28.68
3	A	3055	3055	19.17
4	A	3007	3007	25.89
5	A	2996	2996	7.25
6	A	2981	2981	45.49
7	A	1801	1801	401.80
8	A	1494	1494	0.47
9	A	1471	1471	4.96
10	A	1436	1436	7.38
11	A	1361	1361	12.70
12	A	1315	1315	1.00
13	A	1275	1275	4.25
14	A	1234	1234	4.59
15	A	1191	1191	6.05
16	A	1172	1172	2.89
17	A	1115	1115	184.29
18	A	1071	1071	16.14
19	A	1016	1016	53.73
20	A	981	981	45.93
21	A	915	915	5.03
22	A	875	875	9.04
23	A	849	849	30.11
24	A	780	780	4.31
25	A	667	667	3.09
26	A	625	625	4.73
27	A	520	520	3.04
28	A	477	477	2.15
29	A	198	198	1.55
30	A	141	141	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.892	0.000	0.003
C2	-0.027	1.208	0.165
C3	-1.407	0.671	-0.216
C4	-1.275	-0.820	0.127
O5	0.128	-1.139	-0.046
O6	2.090	-0.028	-0.069
H7	0.332	2.038	-0.444
H8	0.020	1.520	1.215
H9	-1.582	0.796	-1.288
H10	-2.231	1.144	0.322
H11	-1.844	-1.480	-0.529
H12	-1.545	-1.029	1.169

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5261	2.4054	2.3205	1.3728	1.2005	2.1600	2.1306	2.9020	3.3417	3.1564	2.8911
C2	1.5261		1.5295	2.3814	2.3616	2.4623	1.0902	1.0964	2.1678	2.2110	3.3180	2.8837
C3	2.4054	1.5295		1.5353	2.3799	3.5697	2.2243	2.1922	1.0938	1.0918	2.2169	2.1965
C4	2.3205	2.3814	1.5353		1.4495	3.4628	3.3281	2.8874	2.1697	2.1934	1.0912	1.0964
O5	1.3728	2.3616	2.3799	1.4495		2.2551	3.2085	2.9452	2.8659	3.3043	2.0594	2.0707
O6	1.2005	2.4623	3.5697	3.4628	2.2551		2.7381	2.8863	3.9557	4.4947	4.2191	3.9688
H7	2.1600	1.0902	2.2243	3.3281	3.2085	2.7381		1.7653	2.4329	2.8207	4.1375	3.9408
H8	2.1306	1.0964	2.1922	2.8874	2.9452	2.8863	1.7653		3.0587	2.4510	3.9395	2.9917
H9	2.9020	2.1678	1.0938	2.1697	2.8659	3.9557	2.4329	3.0587		1.7707	2.4132	3.0608
H10	3.3417	2.2110	1.0918	2.1934	3.3043	4.4947	2.8207	2.4510	1.7707		2.7860	2.4314
H11	3.1564	3.3180	2.2169	1.0912	2.0594	4.2191	4.1375	3.9395	2.4132	2.7860		1.7826
H12	2.8911	2.8837	2.1965	1.0964	2.0707	3.9688	3.9408	2.9917	3.0608	2.4314	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.852	C1	C2	H7	110.180
C1	C2	H8	107.541	C1	O5	C4	110.583
C2	C1	O5	108.996	C2	C1	O6	128.733
C2	C3	C4	101.975	C2	C3	H9	110.349
C2	C3	H10	113.980	C3	C2	H7	115.191
C3	C2	H8	112.145	C3	C4	O5	105.715
C3	C4	H11	114.077	C3	C4	H12	112.081
C4	C3	H9	110.099	C4	C3	H10	112.115
O5	C1	O6	122.270	O5	C4	H11	107.461
O5	C4	H12	108.044	H7	C2	H8	107.669
H9	C3	H10	108.225	H11	C4	H12	109.145

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

using model chemistry: B97D3/aug-cc-pVQZ

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	0.681
2	C	-0.534
3	C	-0.590
4	C	-0.245
5	O	-0.504
6	O	-0.590
7	H	0.359
8	H	0.230
9	H	0.255
10	H	0.330
11	H	0.418
12	H	0.191

	x	y	z	Total
	-4.326	1.466	0.379	4.584
CHELPG
AIM
ESP

	x	y	z
x	9.754	0.333	-0.081
y	0.333	8.184	0.031
z	-0.081	0.031	6.555

<r²>	141.005
(<r²>)^1/2	11.875

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

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