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	hartrees
Energy at 0K	-304.187154
Energy at 298.15K	-304.193691
HF Energy	-304.187154
Nuclear repulsion energy	193.125827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3014	3007	0.42
2	A	2932	2924	0.54
3	A	1493	1490	0.12
4	A	1380	1376	8.49
5	A	1182	1179	1.54
6	A	1111	1109	0.53
7	A	969	967	11.78
8	A	888	886	83.79
9	A	754	752	1.81
10	A	679	678	4.43
11	A	374	373	6.42
12	B	3012	3005	58.15
13	B	2929	2922	174.02
14	B	1482	1478	2.47
15	B	1330	1326	2.88
16	B	1179	1176	4.96
17	B	1107	1104	10.59
18	B	1016	1013	158.10
19	B	850	848	12.95
20	B	668	667	1.13
21	B	169	169	15.10

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.205
C2	0.000	1.135	0.322
C3	0.000	-1.135	0.322
O4	-0.392	-0.648	-0.959
O5	0.392	0.648	-0.959
H6	-1.008	1.583	0.293
H7	1.008	-1.583	0.293
H8	0.770	1.860	0.625
H9	-0.770	-1.860	0.625

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4382	1.4382	2.2925	2.2925	2.0871	2.0871	2.0953	2.0953
C2	1.4382		2.2706	2.2305	1.4254	1.1036	2.8997	1.1001	3.1075
C3	1.4382	2.2706		1.4254	2.2305	2.8997	1.1036	3.1075	1.1001
O4	2.2925	2.2305	1.4254		1.5150	2.6316	2.0978	3.1858	2.0294
O5	2.2925	1.4254	2.2305	1.5150		2.0978	2.6316	2.0294	3.1858
H6	2.0871	1.1036	2.8997	2.6316	2.0978		3.7542	1.8303	3.4675
H7	2.0871	2.8997	1.1036	2.0978	2.6316	3.7542		3.4675	1.8303
H8	2.0953	1.1001	3.1075	3.1858	2.0294	1.8303	3.4675		4.0265
H9	2.0953	3.1075	1.1001	2.0294	3.1858	3.4675	1.8303	4.0265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.820	O1	C2	H6	109.694
O1	C2	H8	110.565	O1	C3	O5	73.820
O1	C3	H7	109.694	O1	C3	H9	110.565
C2	O1	C3	104.258	C2	O4	O5	39.183
C3	O5	O4	39.183	O4	C2	H6	98.551
O4	C2	H8	143.871	O5	C3	H7	98.551
O5	C3	H9	143.871	H6	C2	H8	112.310
H7	C3	H9	112.310

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: BLYP/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	O	-0.318
2	C	-0.039
3	C	-0.039
4	O	-0.200
5	O	-0.200
6	H	0.192
7	H	0.192
8	H	0.206
9	H	0.206

	x	y	z
x	4.234	0.278	0.000
y	0.278	6.426	0.000
z	0.000	0.000	4.251

<r²>	86.274
(<r²>)^1/2	9.288

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)