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	hartrees
Energy at 0K	-303.900089
Energy at 298.15K	-303.906456
HF Energy	-303.900089
Nuclear repulsion energy	191.631293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3049	3015	20.71
2	A'	2971	2938	56.78
3	A'	1455	1439	0.33
4	A'	1282	1267	0.48
5	A'	1195	1182	1.50
6	A'	946	935	26.94
7	A'	914	904	7.69
8	A'	860	850	0.80
9	A'	834	825	0.32
10	A'	675	667	0.91
11	A'	408	403	4.19
12	A"	3032	2998	0.56
13	A"	2961	2928	19.06
14	A"	1443	1427	1.41
15	A"	1297	1283	2.07
16	A"	1179	1166	0.04
17	A"	1111	1099	0.11
18	A"	984	972	0.33
19	A"	714	706	19.24
20	A"	560	554	47.79
21	A"	121	120	5.51

Atom	x (Å)	y (Å)	z (Å)
O1	-0.552	-1.062	0.000
O2	0.137	-0.488	1.113
O3	0.137	-0.488	-1.113
C4	0.137	0.902	0.780
C5	0.137	0.902	-0.780
H6	1.045	1.331	1.219
H7	1.045	1.331	-1.219
H8	-0.755	1.412	1.175
H9	-0.755	1.412	-1.175

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4288	1.4288	2.2222	2.2222	3.1244	3.1244	2.7461	2.7461
O2	1.4288		2.2252	1.4290	2.3481	2.0361	3.0933	2.0997	3.1047
O3	1.4288	2.2252		2.3481	1.4290	3.0933	2.0361	3.1047	2.0997
C4	2.2222	1.4290	2.3481		1.5600	1.0961	2.2368	1.1007	2.2087
C5	2.2222	2.3481	1.4290	1.5600		2.2368	1.0961	2.2087	1.1007
H6	3.1244	2.0361	3.0933	1.0961	2.2368		2.4371	1.8021	2.9960
H7	3.1244	3.0933	2.0361	2.2368	1.0961	2.4371		2.9960	1.8021
H8	2.7461	2.0997	3.1047	1.1007	2.2087	1.8021	2.9960		2.3505
H9	2.7461	3.1047	2.0997	2.2087	1.1007	2.9960	1.8021	2.3505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.077	O1	O3	C5	102.077
O2	O1	O3	102.280	O2	C4	C5	103.460
O2	C4	H6	106.738	O2	C4	H8	111.540
O3	C5	C4	103.460	O3	C5	H7	106.738
O3	C5	H9	111.540	C4	C5	H7	113.584
C4	C5	H9	111.044	C5	C4	H6	113.584
C5	C4	H8	111.044	H6	C4	H8	110.234
H7	C5	H9	110.234

All results from a given calculation for C₂H₄O₃ (1,2,3-trioxolane)

using model chemistry: PBEPBEultrafine/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	O	-0.189
2	O	-0.295
3	O	-0.295
4	C	-0.070
5	C	-0.070
6	H	0.262
7	H	0.262
8	H	0.197
9	H	0.197

	x	y	z	Total
	0.336	3.285	0.000	3.302
CHELPG
AIM
ESP

	x	y	z
x	5.393	0.316	0.000
y	0.316	6.608	0.000
z	0.000	0.000	6.785

<r²>	88.086
(<r²>)^1/2	9.385

All results from a given calculation for C2H4O3 (1,2,3-trioxolane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄O₃ (1,2,3-trioxolane)