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	hartrees
Energy at 0K	-306.447362
Energy at 298.15K
HF Energy	-306.447362
Nuclear repulsion energy	241.681482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3162	16.11
2	A	3155	3155	9.06
3	A	3152	3152	6.49
4	A	3088	3088	17.71
5	A	3083	3083	3.65
6	A	3073	3073	31.23
7	A	1934	1934	447.69
8	A	1539	1539	1.52
9	A	1505	1505	9.20
10	A	1467	1467	11.11
11	A	1412	1412	24.15
12	A	1350	1350	1.89
13	A	1313	1313	17.70
14	A	1274	1274	16.90
15	A	1229	1229	44.24
16	A	1206	1206	2.79
17	A	1200	1200	196.29
18	A	1115	1115	76.37
19	A	1099	1099	14.20
20	A	1022	1022	11.77
21	A	952	952	3.15
22	A	908	908	12.21
23	A	889	889	10.54
24	A	821	821	5.20
25	A	693	693	6.00
26	A	642	642	4.68
27	A	532	532	3.27
28	A	498	498	4.18
29	A	218	218	2.68
30	A	149	149	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.883	-0.004	0.003
C2	-0.028	1.202	0.178
C3	-1.394	0.664	-0.235
C4	-1.259	-0.814	0.140
O5	0.125	-1.127	-0.052
O6	2.070	-0.028	-0.073
H7	0.346	2.040	-0.405
H8	-0.003	1.483	1.236
H9	-1.528	0.764	-1.314
H10	-2.233	1.145	0.266
H11	-1.842	-1.486	-0.487
H12	-1.513	-0.989	1.189

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5217	2.3855	2.2945	1.3565	1.1896	2.1527	2.1247	2.8531	3.3317	3.1410	2.8496
C2	1.5217		1.5253	2.3625	2.3451	2.4450	1.0876	1.0941	2.1609	2.2071	3.3102	2.8333
C3	2.3855	1.5253		1.5312	2.3554	3.5365	2.2245	2.1836	1.0917	1.0889	2.2104	2.1855
C4	2.2945	2.3625	1.5312		1.4311	3.4275	3.3194	2.8379	2.1624	2.1919	1.0882	1.0938
O5	1.3565	2.3451	2.3554	1.4311		2.2349	3.1943	2.9125	2.8107	3.2894	2.0462	2.0590
O6	1.1896	2.4450	3.5365	3.4275	2.2349		2.7130	2.8798	3.8876	4.4729	4.1959	3.9190
H7	2.1527	1.0876	2.2245	3.3194	3.1943	2.7130		1.7677	2.4424	2.8104	4.1502	3.8953
H8	2.1247	1.0941	2.1836	2.8379	2.9125	2.8798	1.7677		3.0566	2.4547	3.8937	2.8969
H9	2.8531	2.1609	1.0917	2.1624	2.8107	3.8876	2.4424	3.0566		1.7714	2.4171	3.0560
H10	3.3317	2.2071	1.0889	2.1919	3.2894	4.4729	2.8104	2.4547	1.7714		2.7643	2.4345
H11	3.1410	3.3102	2.2104	1.0882	2.0462	4.1959	4.1502	3.8937	2.4171	2.7643		1.7790
H12	2.8496	2.8333	2.1855	1.0938	2.0590	3.9190	3.8953	2.8969	3.0560	2.4345	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.056	C1	C2	H7	110.071
C1	C2	H8	107.515	C1	O5	C4	110.768
C2	C1	O5	108.997	C2	C1	O6	128.379
C2	C3	C4	101.238	C2	C3	H9	110.225
C2	C3	H10	114.155	C3	C2	H7	115.709
C3	C2	H8	111.898	C3	C4	O5	105.283
C3	C4	H11	114.034	C3	C4	H12	111.644
C4	C3	H9	109.936	C4	C3	H10	112.461
O5	C1	O6	122.623	O5	C4	H11	107.848
O5	C4	H12	108.533	H7	C2	H8	108.236
H9	C3	H10	108.650	H11	C4	H12	109.236

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

using model chemistry: M06-2X/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	0.423
2	C	-0.391
3	C	-0.353
4	C	-0.050
5	O	-0.317
6	O	-0.339
7	H	0.188
8	H	0.188
9	H	0.173
10	H	0.166
11	H	0.158
12	H	0.153

	x	y	z	Total
	-4.310	1.569	0.435	4.607
CHELPG
AIM
ESP

	x	y	z
x	8.087	0.426	-0.070
y	0.426	6.542	0.016
z	-0.070	0.016	5.471

<r²>	138.903
(<r²>)^1/2	11.786

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

using model chemistry: M06-2X/6-311G**

States and conformations

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