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	hartrees
Energy at 0K	-304.822634
Energy at 298.15K
HF Energy	-304.822634
Nuclear repulsion energy	236.871009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3051	17.20
2	A	3153	3045	14.98
3	A	3142	3034	11.27
4	A	3087	2981	17.47
5	A	3068	2962	36.73
6	A	3064	2959	5.08
7	A	1809	1747	255.90
8	A	1567	1513	0.89
9	A	1542	1489	5.74
10	A	1513	1461	10.34
11	A	1379	1332	1.64
12	A	1376	1328	0.64
13	A	1333	1287	5.62
14	A	1275	1232	5.22
15	A	1227	1185	2.73
16	A	1186	1145	3.01
17	A	1117	1079	40.95
18	A	1087	1050	160.80
19	A	1020	985	15.44
20	A	973	940	51.42
21	A	923	892	1.61
22	A	891	861	14.19
23	A	870	840	26.04
24	A	765	739	6.04
25	A	660	637	6.18
26	A	618	596	2.72
27	A	517	499	1.94
28	A	463	447	2.22
29	A	212	205	3.53
30	A	148	143	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.904	0.007	0.006
C2	-0.033	1.214	0.197
C3	-1.404	0.678	-0.260
C4	-1.310	-0.814	0.146
O5	0.125	-1.166	-0.045
O6	2.121	-0.028	-0.081
H7	0.336	2.070	-0.371
H8	-0.046	1.471	1.266
H9	-1.490	0.759	-1.349
H10	-2.251	1.180	0.213
H11	-1.894	-1.483	-0.485
H12	-1.566	-0.958	1.201

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5393	2.4173	2.3649	1.4095	1.2203	2.1725	2.1522	2.8513	3.3721	3.2082	2.9089
C2	1.5393		1.5414	2.3966	2.3975	2.5014	1.0917	1.0992	2.1730	2.2186	3.3475	2.8418
C3	2.4173	1.5414		1.5482	2.4042	3.5985	2.2310	2.1911	1.0955	1.0930	2.2271	2.1992
C4	2.3649	2.3966	1.5482		1.4894	3.5263	3.3602	2.8406	2.1772	2.2058	1.0902	1.0955
O5	1.4095	2.3975	2.4042	1.4894		2.2977	3.2595	2.9499	2.8304	3.3490	2.0905	2.1111
O6	1.2203	2.5014	3.5985	3.5263	2.2977		2.7699	2.9589	3.9067	4.5450	4.2895	4.0125
H7	2.1725	1.0917	2.2310	3.3602	3.2595	2.7699		1.7843	2.4516	2.7972	4.1969	3.9062
H8	2.1522	1.0992	2.1911	2.8406	2.9499	2.9589	1.7843		3.0709	2.4608	3.8998	2.8659
H9	2.8513	2.1730	1.0955	2.1772	2.8304	3.9067	2.4516	3.0709		1.7880	2.4366	3.0753
H10	3.3721	2.2186	1.0930	2.2058	3.3490	4.5450	2.7972	2.4608	1.7880		2.7764	2.4530
H11	3.2082	3.3475	2.2271	1.0902	2.0905	4.2895	4.1969	3.8998	2.4366	2.7764		1.7964
H12	2.9089	2.8418	2.1992	1.0955	2.1111	4.0125	3.9062	2.8659	3.0753	2.4530	1.7964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.379	C1	C2	H7	110.163
C1	C2	H8	108.148	C1	O5	C4	109.304
C2	C1	O5	108.709	C2	C1	O6	129.664
C2	C3	C4	101.733	C2	C3	H9	109.832
C2	C3	H10	113.644	C3	C2	H7	114.760
C3	C2	H8	111.047	C3	C4	O5	104.633
C3	C4	H11	114.028	C3	C4	H12	111.432
C4	C3	H9	109.697	C4	C3	H10	112.115
O5	C1	O6	121.622	O5	C4	H11	107.256
O5	C4	H12	108.554	H7	C2	H8	109.060
H9	C3	H10	109.570	H11	C4	H12	110.551

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

using model chemistry: TPSSh/3-21G*

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	0.661
2	C	-0.526
3	C	-0.463
4	C	-0.174
5	O	-0.474
6	O	-0.470
7	H	0.256
8	H	0.256
9	H	0.240
10	H	0.227
11	H	0.240
12	H	0.227

	x	y	z	Total
	-4.185	1.724	0.462	4.550
CHELPG
AIM
ESP

	x	y	z
x	7.725	0.516	-0.147
y	0.516	5.926	0.041
z	-0.147	0.041	4.868

<r²>	143.249
(<r²>)^1/2	11.969

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

using model chemistry: TPSSh/3-21G*

States and conformations

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