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	hartrees
Energy at 0K	-306.412240
Energy at 298.15K
HF Energy	-306.412240
Nuclear repulsion energy	241.599515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3044	7.92
2	A	3166	3033	20.65
3	A	3157	3024	14.55
4	A	3101	2970	19.53
5	A	3091	2961	5.35
6	A	3077	2947	41.39
7	A	1882	1803	440.36
8	A	1512	1448	1.27
9	A	1482	1420	8.52
10	A	1446	1385	8.43
11	A	1390	1332	29.55
12	A	1337	1280	4.74
13	A	1300	1245	21.50
14	A	1255	1202	8.91
15	A	1220	1169	45.54
16	A	1190	1140	5.62
17	A	1189	1139	154.52
18	A	1097	1051	71.53
19	A	1083	1038	14.61
20	A	1018	975	16.36
21	A	957	917	3.45
22	A	895	858	10.98
23	A	883	846	12.13
24	A	817	783	3.99
25	A	684	655	4.72
26	A	638	611	4.54
27	A	531	508	3.15
28	A	491	471	3.84
29	A	207	199	1.84
30	A	148	142	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.880	-0.001	0.004
C2	-0.027	1.198	0.169
C3	-1.395	0.664	-0.222
C4	-1.262	-0.813	0.132
O5	0.125	-1.126	-0.048
O6	2.076	-0.030	-0.071
H7	0.341	2.032	-0.431
H8	0.015	1.499	1.224
H9	-1.555	0.780	-1.299
H10	-2.226	1.142	0.302
H11	-1.836	-1.480	-0.514
H12	-1.527	-1.012	1.178

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5125	2.3807	2.2937	1.3559	1.1982	2.1479	2.1184	2.8704	3.3229	3.1361	2.8624
C2	1.5125		1.5199	2.3600	2.3395	2.4462	1.0914	1.0973	2.1605	2.2038	3.3038	2.8552
C3	2.3807	1.5199		1.5244	2.3550	3.5421	2.2200	2.1850	1.0949	1.0930	2.2086	2.1879
C4	2.2937	2.3600	1.5244		1.4331	3.4337	3.3133	2.8575	2.1611	2.1864	1.0924	1.0975
O5	1.3559	2.3395	2.3550	1.4331		2.2376	3.1889	2.9195	2.8326	3.2858	2.0471	2.0605
O6	1.1982	2.4462	3.5421	3.4337	2.2376		2.7182	2.8740	3.9176	4.4736	4.1958	3.9372
H7	2.1479	1.0914	2.2200	3.3133	3.1889	2.7182		1.7687	2.4327	2.8140	4.1333	3.9172
H8	2.1184	1.0973	2.1850	2.8575	2.9195	2.8740	1.7687		3.0571	2.4485	3.9145	2.9469
H9	2.8704	2.1605	1.0949	2.1611	2.8326	3.9176	2.4327	3.0571		1.7736	2.4090	3.0573
H10	3.3229	2.2038	1.0930	2.1864	3.2858	4.4736	2.8140	2.4485	1.7736		2.7740	2.4280
H11	3.1361	3.3038	2.2086	1.0924	2.0471	4.1958	4.1333	3.9145	2.4090	2.7740		1.7828
H12	2.8624	2.8552	2.1879	1.0975	2.0605	3.9372	3.9172	2.9469	3.0573	2.4280	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.462	C1	C2	H7	110.107
C1	C2	H8	107.462	C1	O5	C4	110.620
C2	C1	O5	109.179	C2	C1	O6	128.591
C2	C3	C4	101.650	C2	C3	H9	110.377
C2	C3	H10	114.017	C3	C2	H7	115.480
C3	C2	H8	112.197	C3	C4	O5	105.510
C3	C4	H11	114.113	C3	C4	H12	112.097
C4	C3	H9	110.113	C4	C3	H10	112.251
O5	C1	O6	122.229	O5	C4	H11	107.536
O5	C4	H12	108.292	H7	C2	H8	107.822
H9	C3	H10	108.317	H11	C4	H12	108.996

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.638
2	C	0.446
3	C	0.665
4	C	1.174
5	O	-0.573
6	O	-0.564
7	H	-0.244
8	H	-0.214
9	H	-0.363
10	H	-0.243
11	H	-0.344
12	H	-0.379

	x	y	z	Total
	-4.474	1.526	0.409	4.745
CHELPG
AIM
ESP

	x	y	z
x	9.319	0.319	-0.081
y	0.319	7.735	0.026
z	-0.081	0.026	6.303

<r²>	139.136
(<r²>)^1/2	11.796

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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