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	hartrees
Energy at 0K	-306.368197
Energy at 298.15K
HF Energy	-306.368197
Nuclear repulsion energy	241.761782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3043	7.07
2	A	3175	3031	23.36
3	A	3166	3023	16.17
4	A	3111	2971	19.19
5	A	3098	2958	5.06
6	A	3086	2947	41.62
7	A	1931	1843	387.54
8	A	1555	1484	0.54
9	A	1523	1454	6.55
10	A	1490	1422	8.54
11	A	1421	1357	26.74
12	A	1366	1304	3.35
13	A	1327	1267	15.49
14	A	1278	1220	12.54
15	A	1240	1184	38.97
16	A	1212	1158	15.91
17	A	1210	1155	172.93
18	A	1113	1063	41.96
19	A	1101	1051	40.43
20	A	1031	985	14.19
21	A	960	917	3.23
22	A	910	869	9.07
23	A	895	855	8.77
24	A	824	787	4.01
25	A	688	657	5.69
26	A	639	610	4.45
27	A	529	506	2.95
28	A	492	470	3.77
29	A	214	204	2.20
30	A	152	145	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.880	-0.002	0.004
C2	-0.030	1.198	0.179
C3	-1.392	0.662	-0.233
C4	-1.258	-0.813	0.135
O5	0.124	-1.126	-0.045
O6	2.075	-0.028	-0.076
H7	0.338	2.041	-0.404
H8	-0.006	1.487	1.235
H9	-1.531	0.768	-1.312
H10	-2.233	1.143	0.268
H11	-1.836	-1.484	-0.499
H12	-1.524	-0.999	1.180

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5165	2.3790	2.2904	1.3557	1.1972	2.1528	2.1252	2.8529	3.3272	3.1353	2.8566
C2	1.5165		1.5197	2.3561	2.3396	2.4492	1.0889	1.0951	2.1581	2.2045	3.3036	2.8390
C3	2.3790	1.5197		1.5262	2.3514	3.5378	2.2184	2.1805	1.0927	1.0904	2.2080	2.1850
C4	2.2904	2.3561	1.5262		1.4278	3.4300	3.3136	2.8398	2.1604	2.1892	1.0897	1.0948
O5	1.3557	2.3396	2.3514	1.4278		2.2388	3.1943	2.9121	2.8160	3.2859	2.0435	2.0578
O6	1.1972	2.4492	3.5378	3.4300	2.2388		2.7211	2.8879	3.8938	4.4766	4.1946	3.9336
H7	2.1528	1.0889	2.2184	3.3136	3.1943	2.7211		1.7636	2.4365	2.8043	4.1428	3.9009
H8	2.1252	1.0951	2.1805	2.8398	2.9121	2.8879	1.7636		3.0538	2.4517	3.8964	2.9130
H9	2.8529	2.1581	1.0927	2.1604	2.8160	3.8938	2.4365	3.0538		1.7683	2.4139	3.0549
H10	3.3272	2.2045	1.0904	2.1892	3.2859	4.4766	2.8043	2.4517	1.7683		2.7652	2.4332
H11	3.1353	3.3036	2.2080	1.0897	2.0435	4.1946	4.1428	3.8964	2.4139	2.7652		1.7758
H12	2.8566	2.8390	2.1850	1.0948	2.0578	3.9336	3.9009	2.9130	3.0549	2.4332	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.170	C1	C2	H7	110.356
C1	C2	H8	107.837	C1	O5	C4	110.710
C2	C1	O5	108.960	C2	C1	O6	128.602
C2	C3	C4	101.343	C2	C3	H9	110.332
C2	C3	H10	114.259	C3	C2	H7	115.524
C3	C2	H8	111.981	C3	C4	O5	105.452
C3	C4	H11	114.112	C3	C4	H12	111.896
C4	C3	H9	110.061	C4	C3	H10	112.518
O5	C1	O6	122.437	O5	C4	H11	107.774
O5	C4	H12	108.599	H7	C2	H8	107.707
H9	C3	H10	108.202	H11	C4	H12	108.762

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

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

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	0.628
2	C	-0.435
3	C	-0.362
4	C	-0.071
5	O	-0.452
6	O	-0.458
7	H	0.211
8	H	0.206
9	H	0.189
10	H	0.182
11	H	0.186
12	H	0.174

	x	y	z	Total
	-4.235	1.483	0.411	4.506
CHELPG
AIM
ESP

	x	y	z
x	7.799	0.454	-0.111
y	0.454	6.218	0.028
z	-0.111	0.028	5.260

<r²>	138.430
(<r²>)^1/2	11.766

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

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

States and conformations

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