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	hartrees
Energy at 0K	-306.416754
Energy at 298.15K
HF Energy	-306.416754
Nuclear repulsion energy	240.991467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3030	6.07
2	A	3168	3017	24.20
3	A	3157	3007	13.44
4	A	3100	2952	21.38
5	A	3091	2944	6.59
6	A	3078	2931	41.82
7	A	1901	1810	467.05
8	A	1546	1472	0.93
9	A	1519	1447	8.37
10	A	1471	1400	10.46
11	A	1422	1354	25.50
12	A	1367	1301	2.10
13	A	1321	1258	15.69
14	A	1277	1216	18.46
15	A	1237	1178	41.16
16	A	1213	1155	135.66
17	A	1211	1153	69.90
18	A	1112	1059	24.27
19	A	1095	1043	64.08
20	A	1028	979	14.37
21	A	952	907	4.04
22	A	917	873	7.79
23	A	892	849	12.08
24	A	822	783	4.72
25	A	692	659	4.70
26	A	649	618	5.22
27	A	534	509	4.03
28	A	492	469	3.85
29	A	216	206	2.37
30	A	145	138	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-0.003	0.003
C2	-0.027	1.205	0.165
C3	-1.403	0.665	-0.217
C4	-1.262	-0.821	0.130
O5	0.128	-1.127	-0.050
O6	2.081	-0.028	-0.068
H7	0.335	2.032	-0.446
H8	0.020	1.517	1.215
H9	-1.577	0.788	-1.290
H10	-2.229	1.138	0.319
H11	-1.834	-1.485	-0.518
H12	-1.524	-1.025	1.174

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5207	2.3914	2.2988	1.3550	1.2010	2.1545	2.1271	2.8884	3.3287	3.1378	2.8655
C2	1.5207		1.5271	2.3732	2.3473	2.4534	1.0901	1.0958	2.1665	2.2084	3.3121	2.8699
C3	2.3914	1.5271		1.5327	2.3633	3.5558	2.2228	2.1911	1.0938	1.0916	2.2138	2.1929
C4	2.2988	2.3732	1.5327		1.4348	3.4417	3.3198	2.8787	2.1691	2.1920	1.0904	1.0956
O5	1.3550	2.3473	2.3633	1.4348		2.2412	3.1906	2.9334	2.8480	3.2892	2.0483	2.0589
O6	1.2010	2.4534	3.5558	3.4417	2.2412		2.7270	2.8781	3.9418	4.4815	4.2013	3.9417
H7	2.1545	1.0901	2.2228	3.3198	3.1906	2.7270		1.7671	2.4315	2.8209	4.1325	3.9281
H8	2.1271	1.0958	2.1911	2.8787	2.9334	2.8781	1.7671		3.0584	2.4503	3.9313	2.9753
H9	2.8884	2.1665	1.0938	2.1691	2.8480	3.9418	2.4315	3.0584		1.7707	2.4144	3.0601
H10	3.3287	2.2084	1.0916	2.1920	3.2892	4.4815	2.8209	2.4503	1.7707		2.7813	2.4304
H11	3.1378	3.3121	2.2138	1.0904	2.0483	4.2013	4.1325	3.9313	2.4144	2.7813		1.7812
H12	2.8655	2.8699	2.1929	1.0956	2.0589	3.9417	3.9281	2.9753	3.0601	2.4304	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.370	C1	C2	H7	110.124
C1	C2	H8	107.664	C1	O5	C4	110.944
C2	C1	O5	109.290	C2	C1	O6	128.299
C2	C3	C4	101.717	C2	C3	H9	110.409
C2	C3	H10	113.949	C3	C2	H7	115.256
C3	C2	H8	112.265	C3	C4	O5	105.528
C3	C4	H11	114.058	C3	C4	H12	112.026
C4	C3	H9	110.228	C4	C3	H10	112.201
O5	C1	O6	122.410	O5	C4	H11	107.634
O5	C4	H12	108.159	H7	C2	H8	107.877
H9	C3	H10	108.238	H11	C4	H12	109.133

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

using model chemistry: wB97X-D/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	0.377
2	C	-0.247
3	C	-0.337
4	C	-0.087
5	O	-0.315
6	O	-0.472
7	H	0.201
8	H	0.201
9	H	0.180
10	H	0.172
11	H	0.167
12	H	0.161

	x	y	z	Total
	-4.730	1.662	0.441	5.033
CHELPG
AIM
ESP

	x	y	z
x	8.792	0.367	-0.095
y	0.367	7.144	0.032
z	-0.095	0.032	5.918

<r²>	139.872
(<r²>)^1/2	11.827

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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