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	hartrees
Energy at 0K	-58.083735
Energy at 298.15K
HF Energy	-58.083735
Nuclear repulsion energy	127.521728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3046	40.55
2	A	3112	3032	14.44
3	A	3094	3015	22.57
4	A	3034	2956	28.29
5	A	3031	2954	47.30
6	A	3024	2947	15.21
7	A	1721	1677	349.10
8	A	1533	1494	0.45
9	A	1518	1480	8.83
10	A	1492	1454	13.58
11	A	1380	1344	5.08
12	A	1353	1319	0.03
13	A	1317	1283	3.84
14	A	1245	1214	4.59
15	A	1218	1187	3.19
16	A	1186	1155	2.09
17	A	1130	1101	194.58
18	A	1103	1075	46.22
19	A	1041	1015	29.30
20	A	978	953	57.75
21	A	921	898	11.07
22	A	892	869	10.25
23	A	858	836	32.29
24	A	777	757	12.40
25	A	650	634	3.86
26	A	624	608	6.92
27	A	515	502	4.41
28	A	460	448	3.47
29	A	192	187	4.38
30	A	142	139	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.907	0.000	0.005
C2	-0.016	1.225	0.164
C3	-1.423	0.691	-0.215
C4	-1.324	-0.824	0.128
O5	0.117	-1.167	-0.047
O6	2.142	-0.039	-0.067
H7	0.343	2.046	-0.461
H8	0.032	1.557	1.211
H9	-1.602	0.823	-1.289
H10	-2.234	1.183	0.330
H11	-1.889	-1.476	-0.541
H12	-1.594	-1.038	1.170

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5421	2.4398	2.3814	1.4103	1.2381	2.1731	2.1549	2.9402	3.3722	3.2084	2.9477
C2	1.5421		1.5521	2.4309	2.4049	2.5121	1.0930	1.0990	2.1882	2.2246	3.3620	2.9362
C3	2.4398	1.5521		1.5556	2.4182	3.6420	2.2397	2.2139	1.0966	1.0948	2.2402	2.2214
C4	2.3814	2.4309	1.5556		1.4914	3.5593	3.3708	2.9457	2.1903	2.2127	1.0921	1.0972
O5	1.4103	2.4049	2.4182	1.4914		2.3184	3.2477	3.0012	2.9079	3.3453	2.0884	2.1031
O6	1.2381	2.5121	3.6420	3.5593	2.3184		2.7827	2.9384	4.0318	4.5612	4.3057	4.0603
H7	2.1731	1.0930	2.2397	3.3708	3.2477	2.7827		1.7701	2.4418	2.8304	4.1709	3.9904
H8	2.1549	1.0990	2.2139	2.9457	3.0012	2.9384	1.7701		3.0753	2.4598	3.9948	3.0622
H9	2.9402	2.1882	1.0966	2.1903	2.9079	4.0318	2.4418	3.0753		1.7751	2.4353	3.0838
H10	3.3722	2.2246	1.0948	2.2127	3.3453	4.5612	2.8304	2.4598	1.7751		2.8199	2.4593
H11	3.2084	3.3620	2.2402	1.0921	2.0884	4.3057	4.1709	3.9948	2.4353	2.8199		1.7905
H12	2.9477	2.9362	2.2214	1.0972	2.1031	4.0603	3.9904	3.0622	3.0838	2.4593	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.092	C1	C2	H7	109.944
C1	C2	H8	108.187	C1	O5	C4	110.278
C2	C1	O5	109.009	C2	C1	O6	128.938
C2	C3	C4	102.930	C2	C3	H9	110.228
C2	C3	H10	113.245	C3	C2	H7	114.605
C3	C2	H8	112.121	C3	C4	O5	105.033
C3	C4	H11	114.442	C3	C4	H12	112.588
C4	C3	H9	110.147	C4	C3	H10	112.034
O5	C1	O6	122.052	O5	C4	H11	106.854
O5	C4	H12	107.703	H7	C2	H8	107.706
H9	C3	H10	108.199	H11	C4	H12	109.739

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

using model chemistry: B3LYP/CEP-121G

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	0.098
2	C	-0.371
3	C	-0.306
4	C	-0.156
5	O	-0.191
6	O	-0.117
7	H	0.192
8	H	0.187
9	H	0.168
10	H	0.161
11	H	0.174
12	H	0.161

	x	y	z	Total
	-5.044	2.155	0.486	5.506
CHELPG
AIM
ESP

	x	y	z
x	8.824	0.508	-0.130
y	0.508	6.850	0.036
z	-0.130	0.036	5.679

<r²>	119.323
(<r²>)^1/2	10.923

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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