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	hartrees
Energy at 0K	-306.412963
Energy at 298.15K
HF Energy	-306.412963
Nuclear repulsion energy	241.069793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3174	18.22
2	A	3167	3167	8.96
3	A	3161	3161	8.48
4	A	3100	3100	18.53
5	A	3097	3097	4.22
6	A	3089	3089	36.33
7	A	1904	1904	458.56
8	A	1518	1518	1.80
9	A	1483	1483	10.10
10	A	1448	1448	9.37
11	A	1396	1396	31.02
12	A	1334	1334	4.59
13	A	1298	1298	27.83
14	A	1258	1258	12.75
15	A	1219	1219	76.42
16	A	1195	1195	133.34
17	A	1192	1192	3.45
18	A	1111	1111	82.50
19	A	1088	1088	5.04
20	A	1016	1016	11.46
21	A	953	953	2.66
22	A	898	898	12.08
23	A	882	882	11.23
24	A	818	818	4.37
25	A	690	690	5.35
26	A	639	639	4.52
27	A	530	530	3.48
28	A	495	495	4.40
29	A	214	214	2.06
30	A	148	148	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.883	-0.003	0.004
C2	-0.026	1.205	0.169
C3	-1.400	0.666	-0.224
C4	-1.263	-0.817	0.135
O5	0.126	-1.129	-0.052
O6	2.077	-0.029	-0.069
H7	0.344	2.035	-0.437
H8	0.014	1.503	1.225
H9	-1.558	0.778	-1.302
H10	-2.230	1.144	0.304
H11	-1.841	-1.484	-0.510
H12	-1.521	-1.010	1.185

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5200	2.3890	2.2985	1.3585	1.1971	2.1526	2.1248	2.8756	3.3307	3.1430	2.8618
C2	1.5200		1.5267	2.3700	2.3491	2.4502	1.0925	1.0983	2.1662	2.2089	3.3144	2.8586
C3	2.3890	1.5267		1.5317	2.3620	3.5490	2.2271	2.1904	1.0960	1.0938	2.2137	2.1923
C4	2.2985	2.3700	1.5317		1.4353	3.4376	3.3228	2.8640	2.1669	2.1929	1.0933	1.0984
O5	1.3585	2.3491	2.3620	1.4353		2.2401	3.1946	2.9280	2.8345	3.2928	2.0505	2.0630
O6	1.1971	2.4502	3.5490	3.4376	2.2401		2.7200	2.8780	3.9222	4.4798	4.2029	3.9350
H7	2.1526	1.0925	2.2271	3.3228	3.1946	2.7200		1.7761	2.4383	2.8232	4.1430	3.9218
H8	2.1248	1.0983	2.1904	2.8640	2.9280	2.8780	1.7761		3.0633	2.4520	3.9214	2.9454
H9	2.8756	2.1662	1.0960	2.1669	2.8345	3.9222	2.4383	3.0633		1.7796	2.4137	3.0630
H10	3.3307	2.2089	1.0938	2.1929	3.2928	4.4798	2.8232	2.4520	1.7796		2.7786	2.4322
H11	3.1430	3.3144	2.2137	1.0933	2.0505	4.2029	4.1430	3.9214	2.4137	2.7786		1.7883
H12	2.8618	2.8586	2.1923	1.0984	2.0630	3.9350	3.9218	2.9454	3.0630	2.4322	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.282	C1	C2	H7	109.886
C1	C2	H8	107.399	C1	O5	C4	110.690
C2	C1	O5	109.264	C2	C1	O6	128.401
C2	C3	C4	101.596	C2	C3	H9	110.291
C2	C3	H10	113.881	C3	C2	H7	115.493
C3	C2	H8	112.084	C3	C4	O5	105.468
C3	C4	H11	113.945	C3	C4	H12	111.872
C4	C3	H9	109.994	C4	C3	H10	112.205
O5	C1	O6	122.334	O5	C4	H11	107.609
O5	C4	H12	108.289	H7	C2	H8	108.332
H9	C3	H10	108.715	H11	C4	H12	109.361

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

using model chemistry: M06-2X/aug-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	0.576
2	C	0.597
3	C	0.787
4	C	1.243
5	O	-0.537
6	O	-0.544
7	H	-0.299
8	H	-0.275
9	H	-0.428
10	H	-0.293
11	H	-0.388
12	H	-0.438

	x	y	z	Total
	-4.479	1.560	0.417	4.761
CHELPG
AIM
ESP

	x	y	z
x	9.223	0.316	-0.068
y	0.316	7.648	0.023
z	-0.068	0.023	6.282

<r²>	139.732
(<r²>)^1/2	11.821

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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