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	hartrees
Energy at 0K	-306.382105
Energy at 298.15K
HF Energy	-306.382105
Nuclear repulsion energy	239.521057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3080	20.28
2	A	3070	3070	43.13
3	A	3057	3057	25.05
4	A	3007	3007	34.55
5	A	2995	2995	11.87
6	A	2984	2984	54.97
7	A	1823	1823	369.07
8	A	1508	1508	0.31
9	A	1483	1483	6.18
10	A	1451	1451	8.30
11	A	1370	1370	10.93
12	A	1324	1324	0.80
13	A	1282	1282	5.66
14	A	1243	1243	5.34
15	A	1197	1197	6.23
16	A	1182	1182	2.70
17	A	1115	1115	181.29
18	A	1078	1078	27.17
19	A	1021	1021	57.91
20	A	984	984	39.50
21	A	918	918	3.85
22	A	880	880	10.44
23	A	854	854	28.57
24	A	781	781	4.88
25	A	665	665	3.62
26	A	625	625	4.50
27	A	519	519	2.73
28	A	476	476	2.37
29	A	208	208	2.14
30	A	148	148	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.894	0.001	0.003
C2	-0.031	1.208	0.175
C3	-1.406	0.669	-0.228
C4	-1.274	-0.819	0.133
O5	0.128	-1.143	-0.046
O6	2.093	-0.025	-0.074
H7	0.334	2.051	-0.418
H8	-0.000	1.508	1.232
H9	-1.557	0.782	-1.309
H10	-2.245	1.150	0.286
H11	-1.849	-1.491	-0.510
H12	-1.538	-1.012	1.182

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5307	2.4062	2.3214	1.3774	1.2015	2.1673	2.1405	2.8878	3.3545	3.1645	2.8863
C2	1.5307		1.5308	2.3784	2.3667	2.4685	1.0932	1.0997	2.1704	2.2173	3.3258	2.8666
C3	2.4062	1.5308		1.5371	2.3808	3.5702	2.2299	2.1941	1.0972	1.0952	2.2230	2.1987
C4	2.3214	2.3784	1.5371		1.4497	3.4651	3.3358	2.8719	2.1736	2.2008	1.0937	1.0992
O5	1.3774	2.3667	2.3808	1.4497		2.2606	3.2224	2.9460	2.8529	3.3161	2.0603	2.0739
O6	1.2015	2.4685	3.5702	3.4651	2.2606		2.7434	2.9046	3.9365	4.5083	4.2281	3.9666
H7	2.1673	1.0932	2.2299	3.3358	3.2224	2.7434		1.7689	2.4449	2.8205	4.1619	3.9307
H8	2.1405	1.0997	2.1941	2.8719	2.9460	2.9046	1.7689		3.0673	2.4623	3.9308	2.9532
H9	2.8878	2.1704	1.0972	2.1736	2.8529	3.9365	2.4449	3.0673		1.7756	2.4273	3.0707
H10	3.3545	2.2173	1.0952	2.2008	3.3161	4.5083	2.8205	2.4623	1.7756		2.7867	2.4453
H11	3.1645	3.3258	2.2230	1.0937	2.0603	4.2281	4.1619	3.9308	2.4273	2.7867		1.7864
H12	2.8863	2.8666	2.1987	1.0992	2.0739	3.9666	3.9307	2.9532	3.0707	2.4453	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.618	C1	C2	H7	110.265
C1	C2	H8	107.805	C1	O5	C4	110.368
C2	C1	O5	108.832	C2	C1	O6	128.842
C2	C3	C4	101.655	C2	C3	H9	110.262
C2	C3	H10	114.182	C3	C2	H7	115.370
C3	C2	H8	111.998	C3	C4	O5	105.675
C3	C4	H11	114.291	C3	C4	H12	111.960
C4	C3	H9	110.082	C4	C3	H10	112.379
O5	C1	O6	122.325	O5	C4	H11	107.377
O5	C4	H12	108.116	H7	C2	H8	107.542
H9	C3	H10	108.171	H11	C4	H12	109.102

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

using model chemistry: B97D3/6-311G*

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	0.403
2	C	-0.523
3	C	-0.446
4	C	-0.193
5	O	-0.272
6	O	-0.304
7	H	0.240
8	H	0.235
9	H	0.221
10	H	0.217
11	H	0.216
12	H	0.206

	x	y	z	Total
	-4.134	1.450	0.391	4.398
CHELPG
AIM
ESP

	x	y	z
x	8.497	0.473	-0.093
y	0.473	6.914	0.024
z	-0.093	0.024	5.652

<r²>	140.997
(<r²>)^1/2	11.874

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

using model chemistry: B97D3/6-311G*

States and conformations

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