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	hartrees
Energy at 0K	-302.391517
Energy at 298.15K
HF Energy	-302.391517
Nuclear repulsion energy	230.266875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3113	1.63
2	A	3348	3097	0.06
3	A	3288	3042	4.42
4	A	3253	3009	1.25
5	A	3238	2996	1.05
6	A	3174	2937	12.15
7	A	1802	1667	90.23
8	A	1619	1498	0.88
9	A	1606	1485	1.42
10	A	1594	1475	1.75
11	A	1409	1304	3.66
12	A	1399	1294	0.59
13	A	1350	1249	1.25
14	A	1286	1190	2.04
15	A	1252	1158	1.46
16	A	1191	1102	1.55
17	A	1124	1040	125.82
18	A	1105	1023	4.83
19	A	1076	996	3.72
20	A	1014	938	22.26
21	A	946	875	1.15
22	A	912	844	0.89
23	A	858	794	7.36
24	A	763	706	4.57
25	A	653	604	0.73
26	A	606	560	2.51
27	A	483	447	0.69
28	A	435	403	2.55
29	A	168	155	0.92
30	A	127	117	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.927	0.023	0.008
C2	-0.062	1.273	0.143
C3	-1.471	0.681	-0.194
C4	-1.302	-0.862	0.119
O5	0.153	-1.221	-0.049
O6	2.185	-0.001	-0.056
H7	0.250	2.085	-0.547
H8	-0.017	1.659	1.185
H9	-1.708	0.827	-1.268
H10	-2.285	1.126	0.415
H11	-1.891	-1.510	-0.576
H12	-1.610	-1.096	1.171

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5994	2.4944	2.4007	1.4665	1.2600	2.2398	2.2256	3.0366	3.4205	3.2605	3.0071
C2	1.5994		1.5649	2.4690	2.5101	2.5908	1.1102	1.1125	2.2142	2.2445	3.4064	3.0106
C3	2.4944	1.5649		1.5834	2.5041	3.7214	2.2484	2.2304	1.1101	1.1100	2.2627	2.2445
C4	2.4007	2.4690	1.5834		1.5070	3.5958	3.3962	3.0245	2.2232	2.2379	1.1174	1.1210
O5	1.4665	2.5101	2.5041	1.5070		2.3705	3.3441	3.1381	3.0234	3.4153	2.1297	2.1477
O6	1.2600	2.5908	3.7214	3.5958	2.3705		2.8875	3.0244	4.1611	4.6342	4.3771	4.1365
H7	2.2398	1.1102	2.2484	3.3962	3.3441	2.8875		1.8035	2.4366	2.8755	4.1834	4.0651
H8	2.2256	1.1125	2.2304	3.0245	3.1381	3.0244	1.8035		3.0946	2.4546	4.0813	3.1828
H9	3.0366	2.2142	1.1101	2.2232	3.0234	4.1611	2.4366	3.0946		1.8040	2.4436	3.1073
H10	3.4205	2.2445	1.1100	2.2379	3.4153	4.6342	2.8755	2.4546	1.8040		2.8430	2.4419
H11	3.2605	3.4064	2.2627	1.1174	2.1297	4.3771	4.1834	4.0813	2.4436	2.8430		1.8170
H12	3.0071	3.0106	2.2445	1.1210	2.1477	4.1365	4.0651	3.1828	3.1073	2.4419	1.8170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.052	C1	C2	H7	110.203
C1	C2	H8	108.991	C1	O5	C4	107.670
C2	C1	O5	109.843	C2	C1	O6	129.558
C2	C3	C4	103.301	C2	C3	H9	110.587
C2	C3	H10	112.994	C3	C2	H7	113.291
C3	C2	H8	111.716	C3	C4	O5	108.223
C3	C4	H11	112.668	C3	C4	H12	111.026
C4	C3	H9	110.016	C4	C3	H10	111.163
O5	C1	O6	120.598	O5	C4	H11	107.552
O5	C4	H12	108.724	H7	C2	H8	108.472
H9	C3	H10	108.701	H11	C4	H12	108.522

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

using model chemistry: BLYP/STO-3G

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	0.176
2	C	-0.154
3	C	-0.137
4	C	-0.052
5	O	-0.142
6	O	-0.183
7	H	0.087
8	H	0.084
9	H	0.080
10	H	0.081
11	H	0.084
12	H	0.078

	x	y	z	Total
	-2.777	0.974	0.224	2.952
CHELPG
AIM
ESP

	x	y	z
x	5.592	0.494	-0.116
y	0.494	3.890	0.039
z	-0.116	0.039	2.773

<r²>	148.885
(<r²>)^1/2	12.202

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

using model chemistry: BLYP/STO-3G

States and conformations

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