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	hartrees
Energy at 0K	-306.399536
Energy at 298.15K
HF Energy	-306.399536
Nuclear repulsion energy	240.756786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3041	6.06
2	A	3137	3028	20.59
3	A	3128	3018	17.58
4	A	3073	2965	19.42
5	A	3064	2957	5.79
6	A	3044	2937	44.17
7	A	1898	1832	392.12
8	A	1498	1446	0.91
9	A	1468	1417	8.38
10	A	1431	1381	9.20
11	A	1388	1339	26.65
12	A	1335	1288	4.27
13	A	1294	1249	18.60
14	A	1249	1205	7.28
15	A	1214	1171	33.78
16	A	1185	1143	2.57
17	A	1178	1137	175.17
18	A	1091	1053	58.81
19	A	1079	1041	24.43
20	A	1015	980	16.10
21	A	950	917	3.13
22	A	894	863	9.36
23	A	879	848	12.56
24	A	813	785	4.20
25	A	686	662	4.31
26	A	639	616	4.39
27	A	531	512	2.24
28	A	491	474	3.41
29	A	213	206	1.98
30	A	153	148	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.885	0.000	0.004
C2	-0.030	1.204	0.174
C3	-1.398	0.665	-0.226
C4	-1.261	-0.817	0.131
O5	0.126	-1.132	-0.044
O6	2.081	-0.029	-0.075
H7	0.340	2.049	-0.420
H8	0.007	1.502	1.235
H9	-1.552	0.780	-1.311
H10	-2.242	1.145	0.289
H11	-1.843	-1.488	-0.516
H12	-1.537	-1.016	1.181

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5209	2.3888	2.2996	1.3634	1.1990	2.1624	2.1313	2.8764	3.3417	3.1503	2.8782
C2	1.5209		1.5241	2.3666	2.3507	2.4565	1.0974	1.1037	2.1680	2.2160	3.3179	2.8660
C3	2.3888	1.5241		1.5303	2.3633	3.5507	2.2305	2.1938	1.1014	1.0988	2.2175	2.1964
C4	2.2996	2.3666	1.5303		1.4333	3.4397	3.3290	2.8650	2.1706	2.1989	1.0985	1.1041
O5	1.3634	2.3507	2.3633	1.4333		2.2445	3.2104	2.9308	2.8416	3.3017	2.0559	2.0693
O6	1.1990	2.4565	3.5507	3.4397	2.2445		2.7330	2.8912	3.9217	4.4939	4.2094	3.9549
H7	2.1624	1.0974	2.2305	3.3290	3.2104	2.7330		1.7749	2.4464	2.8261	4.1578	3.9348
H8	2.1313	1.1037	2.1938	2.8650	2.9308	2.8912	1.7749		3.0718	2.4663	3.9284	2.9546
H9	2.8764	2.1680	1.1014	2.1706	2.8416	3.9217	2.4464	3.0718		1.7800	2.4207	3.0713
H10	3.3417	2.2160	1.0988	2.1989	3.3017	4.4939	2.8261	2.4663	1.7800		2.7818	2.4412
H11	3.1503	3.3179	2.2175	1.0985	2.0559	4.2094	4.1578	3.9284	2.4207	2.7818		1.7875
H12	2.8782	2.8660	2.1964	1.1041	2.0693	3.9549	3.9348	2.9546	3.0713	2.4412	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.352	C1	C2	H7	110.309
C1	C2	H8	107.531	C1	O5	C4	110.597
C2	C1	O5	109.052	C2	C1	O6	128.767
C2	C3	C4	101.576	C2	C3	H9	110.290
C2	C3	H10	114.342	C3	C2	H7	115.657
C3	C2	H8	112.213	C3	C4	O5	105.724
C3	C4	H11	114.017	C3	C4	H12	111.948
C4	C3	H9	110.058	C4	C3	H10	112.476
O5	C1	O6	122.180	O5	C4	H11	107.857
O5	C4	H12	108.579	H7	C2	H8	107.491
H9	C3	H10	107.996	H11	C4	H12	108.492

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

using model chemistry: B3PW91/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	0.197
2	C	-0.098
3	C	-0.100
4	C	0.116
5	O	-0.252
6	O	-0.227
7	H	0.071
8	H	0.079
9	H	0.059
10	H	0.047
11	H	0.056
12	H	0.052

	x	y	z	Total
	-4.077	1.422	0.388	4.336
CHELPG
AIM
ESP

	x	y	z
x	8.074	0.449	-0.089
y	0.449	6.552	0.011
z	-0.089	0.011	5.453

<r²>	139.509
(<r²>)^1/2	11.811

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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