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	hartrees
Energy at 0K	-306.623154
Energy at 298.15K
HF Energy	-306.623154
Nuclear repulsion energy	240.527699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3016	10.54
2	A	3115	3007	24.74
3	A	3104	2996	16.47
4	A	3056	2950	22.33
5	A	3045	2939	6.22
6	A	3037	2931	39.45
7	A	1831	1768	413.60
8	A	1532	1479	0.48
9	A	1507	1454	4.81
10	A	1473	1422	7.08
11	A	1393	1345	17.16
12	A	1344	1297	1.59
13	A	1305	1260	5.30
14	A	1260	1216	6.09
15	A	1218	1175	9.42
16	A	1195	1153	3.56
17	A	1156	1116	201.76
18	A	1093	1055	10.10
19	A	1047	1011	69.36
20	A	1004	969	27.44
21	A	933	901	5.05
22	A	886	856	9.65
23	A	869	838	20.64
24	A	797	770	3.85
25	A	673	649	4.29
26	A	629	607	4.17
27	A	523	505	3.17
28	A	482	465	2.89
29	A	199	192	1.72
30	A	145	140	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.887	0.001	0.004
C2	-0.027	1.205	0.168
C3	-1.403	0.668	-0.219
C4	-1.272	-0.818	0.128
O5	0.129	-1.134	-0.045
O6	2.084	-0.029	-0.071
H7	0.333	2.036	-0.436
H8	0.015	1.512	1.217
H9	-1.570	0.789	-1.291
H10	-2.228	1.143	0.311
H11	-1.835	-1.481	-0.526
H12	-1.539	-1.026	1.168

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5207	2.3959	2.3123	1.3657	1.1998	2.1543	2.1251	2.8870	3.3322	3.1443	2.8799
C2	1.5207		1.5274	2.3760	2.3538	2.4567	1.0880	1.0940	2.1642	2.2069	3.3113	2.8746
C3	2.3959	1.5274		1.5319	2.3713	3.5592	2.2209	2.1882	1.0915	1.0896	2.2128	2.1936
C4	2.3123	2.3760	1.5319		1.4459	3.4533	3.3224	2.8760	2.1648	2.1895	1.0884	1.0932
O5	1.3657	2.3538	2.3713	1.4459		2.2465	3.2001	2.9336	2.8522	3.2961	2.0517	2.0647
O6	1.1998	2.4567	3.5592	3.4533	2.2465		2.7312	2.8835	3.9380	4.4849	4.2045	3.9569
H7	2.1543	1.0880	2.2209	3.3224	3.2001	2.7312		1.7628	2.4307	2.8132	4.1320	3.9305
H8	2.1251	1.0940	2.1882	2.8760	2.9336	2.8835	1.7628		3.0542	2.4476	3.9266	2.9762
H9	2.8870	2.1642	1.0915	2.1648	2.8522	3.9380	2.4307	3.0542		1.7678	2.4094	3.0563
H10	3.3322	2.2069	1.0896	2.1895	3.2961	4.4849	2.8132	2.4476	1.7678		2.7814	2.4317
H11	3.1443	3.3113	2.2128	1.0884	2.0517	4.2045	4.1320	3.9266	2.4094	2.7814		1.7789
H12	2.8799	2.8746	2.1936	1.0932	2.0647	3.9569	3.9305	2.9762	3.0563	2.4317	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.629	C1	C2	H7	110.239
C1	C2	H8	107.612	C1	O5	C4	110.624
C2	C1	O5	109.152	C2	C1	O6	128.733
C2	C3	C4	101.906	C2	C3	H9	110.352
C2	C3	H10	113.929	C3	C2	H7	115.203
C3	C2	H8	112.113	C3	C4	O5	105.528
C3	C4	H11	114.162	C3	C4	H12	112.278
C4	C3	H9	110.084	C4	C3	H10	112.173
O5	C1	O6	122.113	O5	C4	H11	107.262
O5	C4	H12	108.002	H7	C2	H8	107.778
H9	C3	H10	108.291	H11	C4	H12	109.253

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.508
2	C	0.050
3	C	-0.055
4	C	0.175
5	O	-0.354
6	O	-0.686
7	H	0.054
8	H	0.040
9	H	0.035
10	H	0.068
11	H	0.083
12	H	0.082

	x	y	z	Total
	-4.416	1.497	0.395	4.680
CHELPG
AIM
ESP

	x	y	z
x	9.508	0.320	-0.080
y	0.320	7.939	0.029
z	-0.080	0.029	6.386

<r²>	140.248
(<r²>)^1/2	11.843

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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