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	hartrees
Energy at 0K	-306.211725
Energy at 298.15K
HF Energy	-305.908601
Nuclear repulsion energy	240.087614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3032	12.27
2	A	3179	3028	17.61
3	A	3162	3012	14.96
4	A	3107	2959	21.80
5	A	3098	2950	6.93
6	A	3095	2947	38.77
7	A	1841	1753	407.85
8	A	1552	1478	0.39
9	A	1526	1453	6.20
10	A	1493	1421	8.31
11	A	1412	1345	17.06
12	A	1365	1300	1.59
13	A	1326	1263	9.27
14	A	1272	1211	9.48
15	A	1234	1175	12.69
16	A	1209	1151	5.85
17	A	1182	1126	221.04
18	A	1110	1057	9.29
19	A	1067	1017	68.92
20	A	1017	968	29.15
21	A	947	902	5.75
22	A	907	864	9.94
23	A	886	844	21.56
24	A	812	773	6.09
25	A	679	646	4.06
26	A	643	612	4.59
27	A	533	508	4.12
28	A	485	462	3.15
29	A	213	203	2.81
30	A	151	144	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.886	-0.003	0.004
C2	-0.025	1.205	0.173
C3	-1.401	0.670	-0.227
C4	-1.277	-0.814	0.134
O5	0.123	-1.137	-0.048
O6	2.092	-0.030	-0.072
H7	0.341	2.037	-0.425
H8	0.010	1.505	1.225
H9	-1.556	0.784	-1.302
H10	-2.231	1.152	0.291
H11	-1.848	-1.482	-0.509
H12	-1.537	-1.009	1.178

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5225	2.3953	2.3141	1.3679	1.2085	2.1549	2.1291	2.8786	3.3365	3.1508	2.8745
C2	1.5225		1.5291	2.3760	2.3568	2.4632	1.0887	1.0944	2.1667	2.2092	3.3174	2.8629
C3	2.3953	1.5291		1.5326	2.3706	3.5658	2.2237	2.1896	1.0922	1.0904	2.2158	2.1932
C4	2.3141	2.3760	1.5326		1.4482	3.4652	3.3263	2.8684	2.1661	2.1915	1.0885	1.0934
O5	1.3679	2.3568	2.3706	1.4482		2.2589	3.2040	2.9350	2.8422	3.3009	2.0537	2.0677
O6	1.2085	2.4632	3.5658	3.4652	2.2589		2.7320	2.8936	3.9345	4.4961	4.2219	3.9610
H7	2.1549	1.0887	2.2237	3.3263	3.2040	2.7320		1.7650	2.4370	2.8128	4.1454	3.9215
H8	2.1291	1.0944	2.1896	2.8684	2.9350	2.8936	1.7650		3.0587	2.4529	3.9219	2.9525
H9	2.8786	2.1667	1.0922	2.1661	2.8422	3.9345	2.4370	3.0587		1.7689	2.4176	3.0598
H10	3.3365	2.2092	1.0904	2.1915	3.3009	4.4961	2.8128	2.4529	1.7689		2.7793	2.4370
H11	3.1508	3.3174	2.2158	1.0885	2.0537	4.2219	4.1454	3.9219	2.4176	2.7793		1.7794
H12	2.8745	2.8629	2.1932	1.0934	2.0677	3.9610	3.9215	2.9525	3.0598	2.4370	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.429	C1	C2	H7	110.118
C1	C2	H8	107.773	C1	O5	C4	110.486
C2	C1	O5	109.138	C2	C1	O6	128.472
C2	C3	C4	101.802	C2	C3	H9	110.382
C2	C3	H10	113.950	C3	C2	H7	115.268
C3	C2	H8	112.089	C3	C4	O5	105.328
C3	C4	H11	114.357	C3	C4	H12	112.184
C4	C3	H9	110.090	C4	C3	H10	112.232
O5	C1	O6	122.389	O5	C4	H11	107.259
O5	C4	H12	108.074	H7	C2	H8	107.891
H9	C3	H10	108.277	H11	C4	H12	109.275

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

using model chemistry: B2PLYP/6-31+G**

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	0.385
2	C	-0.209
3	C	-0.310
4	C	-0.040
5	O	-0.343
6	O	-0.468
7	H	0.183
8	H	0.183
9	H	0.165
10	H	0.156
11	H	0.152
12	H	0.147

	x	y	z	Total
	-4.665	1.687	0.447	4.981
CHELPG
AIM
ESP

	x	y	z
x	8.987	0.379	-0.107
y	0.379	7.266	0.040
z	-0.107	0.040	5.937

<r²>	141.022
(<r²>)^1/2	11.875

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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