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	hartrees
Energy at 0K	-306.615384
Energy at 298.15K
HF Energy	-306.615384
Nuclear repulsion energy	240.668415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3122	10.45
2	A	3112	3112	25.73
3	A	3100	3100	17.74
4	A	3052	3052	22.79
5	A	3041	3041	6.36
6	A	3033	3033	39.23
7	A	1838	1838	417.08
8	A	1533	1533	0.56
9	A	1506	1506	4.97
10	A	1473	1473	7.40
11	A	1394	1394	17.44
12	A	1342	1342	1.72
13	A	1303	1303	5.38
14	A	1260	1260	6.81
15	A	1216	1216	9.52
16	A	1195	1195	3.01
17	A	1157	1157	202.52
18	A	1091	1091	10.05
19	A	1049	1049	72.21
20	A	1004	1004	24.79
21	A	933	933	4.64
22	A	887	887	11.19
23	A	869	869	18.47
24	A	798	798	3.64
25	A	674	674	4.48
26	A	629	629	3.98
27	A	523	523	3.28
28	A	483	483	2.96
29	A	202	202	1.87
30	A	147	147	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.887	0.000	0.004
C2	-0.028	1.205	0.171
C3	-1.402	0.667	-0.223
C4	-1.269	-0.819	0.130
O5	0.129	-1.132	-0.045
O6	2.083	-0.028	-0.073
H7	0.334	2.039	-0.427
H8	0.010	1.506	1.222
H9	-1.563	0.784	-1.296
H10	-2.231	1.142	0.301
H11	-1.834	-1.484	-0.520
H12	-1.534	-1.022	1.172

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5216	2.3949	2.3100	1.3635	1.1984	2.1558	2.1263	2.8820	3.3336	3.1436	2.8757
C2	1.5216		1.5279	2.3745	2.3523	2.4561	1.0880	1.0941	2.1651	2.2079	3.3124	2.8688
C3	2.3949	1.5279		1.5323	2.3690	3.5565	2.2221	2.1880	1.0916	1.0897	2.2136	2.1939
C4	2.3100	2.3745	1.5323		1.4438	3.4498	3.3234	2.8694	2.1653	2.1905	1.0884	1.0935
O5	1.3635	2.3523	2.3690	1.4438		2.2440	3.2004	2.9295	2.8458	3.2957	2.0503	2.0637
O6	1.1984	2.4561	3.5565	3.4498	2.2440		2.7307	2.8855	3.9302	4.4849	4.2025	3.9517
H7	2.1558	1.0880	2.2221	3.3234	3.2004	2.7307		1.7631	2.4346	2.8125	4.1375	3.9259
H8	2.1263	1.0941	2.1880	2.8694	2.9295	2.8855	1.7631		3.0558	2.4498	3.9215	2.9630
H9	2.8820	2.1651	1.0916	2.1653	2.8458	3.9302	2.4346	3.0558		1.7681	2.4123	3.0580
H10	3.3336	2.2079	1.0897	2.1905	3.2957	4.4849	2.8125	2.4498	1.7681		2.7801	2.4345
H11	3.1436	3.3124	2.2136	1.0884	2.0503	4.2025	4.1375	3.9215	2.4123	2.7801		1.7789
H12	2.8757	2.8688	2.1939	1.0935	2.0637	3.9517	3.9259	2.9630	3.0580	2.4345	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.502	C1	C2	H7	110.296
C1	C2	H8	107.638	C1	O5	C4	110.705
C2	C1	O5	109.112	C2	C1	O6	128.708
C2	C3	C4	101.773	C2	C3	H9	110.373
C2	C3	H10	113.975	C3	C2	H7	115.276
C3	C2	H8	112.059	C3	C4	O5	105.456
C3	C4	H11	114.198	C3	C4	H12	112.258
C4	C3	H9	110.083	C4	C3	H10	112.223
O5	C1	O6	122.179	O5	C4	H11	107.295
O5	C4	H12	108.051	H7	C2	H8	107.800
H9	C3	H10	108.303	H11	C4	H12	109.231

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	1.115
2	C	-0.267
3	C	-0.148
4	C	0.240
5	O	-0.722
6	O	-0.809
7	H	0.099
8	H	0.122
9	H	0.107
10	H	0.087
11	H	0.086
12	H	0.090

	x	y	z	Total
	-4.442	1.506	0.404	4.707
CHELPG
AIM
ESP

	x	y	z
x	9.420	0.314	-0.082
y	0.314	7.845	0.029
z	-0.082	0.029	6.317

<r²>	140.093
(<r²>)^1/2	11.836

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

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