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	hartrees
Energy at 0K	-306.386324
Energy at 298.15K
HF Energy	-306.386324
Nuclear repulsion energy	241.661409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3044	5.27
2	A	3169	3032	21.75
3	A	3161	3023	14.11
4	A	3103	2968	20.68
5	A	3093	2959	4.89
6	A	3081	2947	40.06
7	A	1900	1817	457.38
8	A	1532	1465	1.16
9	A	1503	1437	8.67
10	A	1466	1403	9.77
11	A	1407	1346	28.56
12	A	1352	1294	2.94
13	A	1315	1258	17.32
14	A	1267	1212	15.02
15	A	1230	1176	43.98
16	A	1203	1151	171.82
17	A	1201	1149	17.70
18	A	1103	1055	44.17
19	A	1091	1044	42.91
20	A	1026	981	16.34
21	A	955	914	3.48
22	A	904	865	10.22
23	A	890	852	9.98
24	A	821	785	4.40
25	A	685	655	5.24
26	A	639	611	4.59
27	A	530	507	3.36
28	A	491	470	3.52
29	A	211	202	2.43
30	A	150	144	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.879	-0.003	0.003
C2	-0.028	1.198	0.174
C3	-1.394	0.664	-0.227
C4	-1.261	-0.813	0.134
O5	0.124	-1.126	-0.048
O6	2.076	-0.029	-0.073
H7	0.340	2.035	-0.417
H8	0.007	1.493	1.227
H9	-1.545	0.775	-1.303
H10	-2.227	1.143	0.285
H11	-1.837	-1.482	-0.504
H12	-1.523	-1.005	1.179

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5145	2.3800	2.2926	1.3543	1.1996	2.1491	2.1200	2.8620	3.3235	3.1344	2.8562
C2	1.5145		1.5205	2.3593	2.3390	2.4481	1.0883	1.0944	2.1592	2.2032	3.3037	2.8461
C3	2.3800	1.5205		1.5259	2.3531	3.5418	2.2186	2.1828	1.0922	1.0899	2.2085	2.1863
C4	2.2926	2.3593	1.5259		1.4319	3.4347	3.3132	2.8493	2.1606	2.1869	1.0889	1.0941
O5	1.3543	2.3390	2.3531	1.4319		2.2393	3.1891	2.9146	2.8238	3.2846	2.0445	2.0573
O6	1.1996	2.4481	3.5418	3.4347	2.2393		2.7187	2.8785	3.9085	4.4749	4.1966	3.9336
H7	2.1491	1.0883	2.2186	3.3132	3.1891	2.7187		1.7628	2.4346	2.8073	4.1372	3.9064
H8	2.1200	1.0944	2.1828	2.8493	2.9146	2.8785	1.7628		3.0540	2.4501	3.9044	2.9296
H9	2.8620	2.1592	1.0922	2.1606	2.8238	3.9085	2.4346	3.0540		1.7673	2.4126	3.0548
H10	3.3235	2.2032	1.0899	2.1869	3.2846	4.4749	2.8073	2.4501	1.7673		2.7690	2.4316
H11	3.1344	3.3037	2.2085	1.0889	2.0445	4.1966	4.1372	3.9044	2.4126	2.7690		1.7766
H12	2.8562	2.8461	2.1863	1.0941	2.0573	3.9336	3.9064	2.9296	3.0548	2.4316	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.292	C1	C2	H7	110.243
C1	C2	H8	107.609	C1	O5	C4	110.713
C2	C1	O5	109.117	C2	C1	O6	128.470
C2	C3	C4	101.514	C2	C3	H9	110.397
C2	C3	H10	114.121	C3	C2	H7	115.525
C3	C2	H8	112.157	C3	C4	O5	105.375
C3	C4	H11	114.223	C3	C4	H12	112.073
C4	C3	H9	110.130	C4	C3	H10	112.387
O5	C1	O6	122.412	O5	C4	H11	107.613
O5	C4	H12	108.321	H7	C2	H8	107.724
H9	C3	H10	108.183	H11	C4	H12	108.940

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

using model chemistry: B1B95/6-31+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	0.359
2	C	-0.235
3	C	-0.339
4	C	-0.107
5	O	-0.293
6	O	-0.472
7	H	0.200
8	H	0.201
9	H	0.184
10	H	0.173
11	H	0.166
12	H	0.163

	x	y	z	Total
	-4.629	1.637	0.445	4.930
CHELPG
AIM
ESP

	x	y	z
x	8.826	0.370	-0.101
y	0.370	7.176	0.035
z	-0.101	0.035	5.905

<r²>	139.099
(<r²>)^1/2	11.794

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

using model chemistry: B1B95/6-31+G**

States and conformations

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