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	hartrees
Energy at 0K	-306.587382
Energy at 298.15K
HF Energy	-306.587382
Nuclear repulsion energy	240.343981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3130	14.27
2	A	3122	3122	31.00
3	A	3110	3110	19.40
4	A	3058	3058	26.55
5	A	3047	3047	7.96
6	A	3039	3039	43.58
7	A	1855	1855	389.47
8	A	1535	1535	0.39
9	A	1508	1508	5.61
10	A	1476	1476	7.74
11	A	1394	1394	16.05
12	A	1345	1345	1.43
13	A	1304	1304	7.27
14	A	1260	1260	7.32
15	A	1216	1216	9.81
16	A	1194	1194	3.27
17	A	1154	1154	207.20
18	A	1091	1091	12.17
19	A	1050	1050	68.79
20	A	1004	1004	25.82
21	A	934	934	4.28
22	A	889	889	11.22
23	A	870	870	18.73
24	A	798	798	4.29
25	A	672	672	4.83
26	A	628	628	3.94
27	A	522	522	2.92
28	A	483	483	3.11
29	A	209	209	2.32
30	A	151	151	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.889	0.001	0.004
C2	-0.030	1.205	0.177
C3	-1.401	0.667	-0.232
C4	-1.271	-0.817	0.135
O5	0.128	-1.136	-0.046
O6	2.085	-0.027	-0.075
H7	0.337	2.046	-0.411
H8	-0.002	1.496	1.234
H9	-1.543	0.775	-1.311
H10	-2.239	1.148	0.276
H11	-1.842	-1.488	-0.506
H12	-1.532	-1.006	1.181

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5248	2.3964	2.3129	1.3688	1.1991	2.1590	2.1308	2.8703	3.3423	3.1519	2.8736
C2	1.5248		1.5292	2.3734	2.3574	2.4604	1.0894	1.0958	2.1654	2.2120	3.3178	2.8559
C3	2.3964	1.5292		1.5341	2.3712	3.5578	2.2257	2.1890	1.0933	1.0913	2.2168	2.1939
C4	2.3129	2.3734	1.5341		1.4460	3.4538	3.3286	2.8576	2.1670	2.1950	1.0896	1.0949
O5	1.3688	2.3574	2.3712	1.4460		2.2496	3.2098	2.9292	2.8355	3.3047	2.0533	2.0680
O6	1.1991	2.4604	3.5578	3.4538	2.2496		2.7327	2.8959	3.9151	4.4941	4.2121	3.9517
H7	2.1590	1.0894	2.2257	3.3286	3.2098	2.7327		1.7670	2.4409	2.8125	4.1530	3.9170
H8	2.1308	1.0958	2.1890	2.8576	2.9292	2.8959	1.7670		3.0605	2.4577	3.9134	2.9329
H9	2.8703	2.1654	1.0933	2.1670	2.8355	3.9151	2.4409	3.0605		1.7723	2.4202	3.0628
H10	3.3423	2.2120	1.0913	2.1950	3.3047	4.4941	2.8125	2.4577	1.7723		2.7782	2.4414
H11	3.1519	3.3178	2.2168	1.0896	2.0533	4.2121	4.1530	3.9134	2.4202	2.7782		1.7817
H12	2.8736	2.8559	2.1939	1.0949	2.0680	3.9517	3.9170	2.9329	3.0628	2.4414	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.382	C1	C2	H7	110.241
C1	C2	H8	107.673	C1	O5	C4	110.484
C2	C1	O5	108.998	C2	C1	O6	128.795
C2	C3	C4	101.575	C2	C3	H9	110.209
C2	C3	H10	114.113	C3	C2	H7	115.390
C3	C2	H8	111.947	C3	C4	O5	105.404
C3	C4	H11	114.259	C3	C4	H12	112.050
C4	C3	H9	110.002	C4	C3	H10	112.360
O5	C1	O6	122.205	O5	C4	H11	107.322
O5	C4	H12	108.165	H7	C2	H8	107.922
H9	C3	H10	108.441	H11	C4	H12	109.300

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

using model chemistry: TPSSh/6-311G**

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	0.387
2	C	-0.300
3	C	-0.282
4	C	0.010
5	O	-0.314
6	O	-0.333
7	H	0.154
8	H	0.153
9	H	0.140
10	H	0.131
11	H	0.130
12	H	0.125

	x	y	z	Total
	-4.239	1.490	0.411	4.512
CHELPG
AIM
ESP

	x	y	z
x	8.386	0.446	-0.090
y	0.446	6.804	0.021
z	-0.090	0.021	5.600

<r²>	140.097
(<r²>)^1/2	11.836

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

using model chemistry: TPSSh/6-311G**

States and conformations

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