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	hartrees
Energy at 0K	-304.817206
Energy at 298.15K
HF Energy	-304.817206
Nuclear repulsion energy	243.566840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3272	2977	18.30	80.20	0.33	0.50
2	A	3264	2971	34.52	76.87	0.67	0.80
3	A	3245	2954	28.03	108.56	0.19	0.31
4	A	3194	2906	32.77	34.15	0.47	0.64
5	A	3190	2903	11.67	82.12	0.17	0.29
6	A	3188	2901	38.15	171.37	0.13	0.23
7	A	2034	1851	554.64	9.62	0.49	0.66
8	A	1661	1512	1.12	4.88	0.66	0.79
9	A	1625	1479	6.78	5.52	0.75	0.86
10	A	1589	1447	9.08	6.46	0.75	0.86
11	A	1540	1402	36.47	0.97	0.27	0.42
12	A	1468	1336	7.03	0.21	0.53	0.69
13	A	1433	1304	21.41	1.05	0.57	0.73
14	A	1373	1250	23.69	5.96	0.73	0.85
15	A	1330	1211	43.14	4.30	0.75	0.86
16	A	1309	1191	200.91	0.97	0.58	0.73
17	A	1307	1190	14.18	0.35	0.63	0.77
18	A	1202	1094	24.77	1.12	0.74	0.85
19	A	1190	1083	89.10	1.84	0.72	0.84
20	A	1079	982	6.79	4.10	0.72	0.83
21	A	997	907	6.94	9.47	0.09	0.17
22	A	968	881	10.21	1.63	0.32	0.49
23	A	951	866	9.24	8.06	0.09	0.16
24	A	874	795	5.75	5.02	0.14	0.24
25	A	741	674	9.92	3.18	0.37	0.55
26	A	697	634	5.99	1.55	0.61	0.76
27	A	584	531	6.36	1.08	0.72	0.84
28	A	534	486	6.31	1.25	0.44	0.62
29	A	217	197	2.39	0.14	0.75	0.85
30	A	153	140	1.17	0.31	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.879	-0.009	0.002
C2	-0.019	1.199	0.165
C3	-1.395	0.662	-0.213
C4	-1.248	-0.821	0.125
O5	0.129	-1.108	-0.044
O6	2.051	-0.031	-0.071
H7	0.339	2.018	-0.439
H8	0.028	1.504	1.205
H9	-1.570	0.786	-1.274
H10	-2.211	1.127	0.320
H11	-1.808	-1.474	-0.525
H12	-1.522	-1.031	1.152

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5142	2.3804	2.2799	1.3316	1.1750	2.1437	2.1114	2.8740	3.3071	3.1053	2.8516
C2	1.5142		1.5247	2.3651	2.3220	2.4201	1.0784	1.0844	2.1559	2.1981	3.2900	2.8651
C3	2.3804	1.5247		1.5279	2.3420	3.5181	2.2128	2.1781	1.0827	1.0801	2.1979	2.1782
C4	2.2799	2.3651	1.5279		1.4169	3.3981	3.3010	2.8633	2.1553	2.1819	1.0783	1.0831
O5	1.3316	2.3220	2.3420	1.4169		2.2036	3.1585	2.8970	2.8270	3.2566	2.0289	2.0402
O6	1.1750	2.4201	3.5181	3.3981	2.2036		2.6961	2.8421	3.9028	4.4339	4.1449	3.9071
H7	2.1437	1.0784	2.2128	3.3010	3.1585	2.6961		1.7496	2.4209	2.8051	4.1005	3.9104
H8	2.1114	1.0844	2.1781	2.8633	2.8970	2.8421	1.7496		3.0355	2.4363	3.9027	2.9720
H9	2.8740	2.1559	1.0827	2.1553	2.8270	3.9028	2.4209	3.0355		1.7519	2.3935	3.0315
H10	3.3071	2.1981	1.0801	2.1819	3.2566	4.4339	2.8051	2.4363	1.7519		2.7651	2.4133
H11	3.1053	3.2900	2.1979	1.0783	2.0289	4.1449	4.1005	3.9027	2.3935	2.7651		1.7574
H12	2.8516	2.8651	2.1782	1.0831	2.0402	3.9071	3.9104	2.9720	3.0315	2.4133	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.124	C1	C2	H7	110.430
C1	C2	H8	107.532	C1	O5	C4	112.061
C2	C1	O5	109.191	C2	C1	O6	127.857
C2	C3	C4	101.567	C2	C3	H9	110.402
C2	C3	H10	114.010	C3	C2	H7	115.370
C3	C2	H8	112.090	C3	C4	O5	105.305
C3	C4	H11	113.873	C3	C4	H12	111.950
C4	C3	H9	110.133	C4	C3	H10	112.431
O5	C1	O6	122.951	O5	C4	H11	108.040
O5	C4	H12	108.650	H7	C2	H8	107.992
H9	C3	H10	108.192	H11	C4	H12	108.796

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

using model chemistry: HF/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	0.360
2	C	-0.225
3	C	-0.225
4	C	0.036
5	O	-0.266
6	O	-0.361
7	H	0.135
8	H	0.125
9	H	0.113
10	H	0.117
11	H	0.104
12	H	0.088

	x	y	z	Total
	-4.683	1.578	0.423	4.959
CHELPG
AIM
ESP

	x	y	z
x	7.954	0.302	-0.054
y	0.302	6.572	0.003
z	-0.054	0.003	5.591

<r²>	137.556
(<r²>)^1/2	11.728

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

using model chemistry: HF/cc-pVTZ

States and conformations

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