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	hartrees
Energy at 0K	-303.797263
Energy at 298.15K	-303.803852
HF Energy	-303.797263
Nuclear repulsion energy	194.252634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3021	28.38
2	A'	3083	2942	46.39
3	A'	1529	1459	0.20
4	A'	1354	1292	0.31
5	A'	1253	1195	0.75
6	A'	1037	990	36.40
7	A'	971	927	11.65
8	A'	952	909	0.20
9	A'	871	831	0.41
10	A'	729	696	1.41
11	A'	420	400	4.48
12	A"	3150	3006	0.49
13	A"	3073	2932	26.62
14	A"	1511	1442	0.13
15	A"	1353	1291	3.24
16	A"	1231	1175	0.00
17	A"	1163	1110	0.01
18	A"	1060	1011	2.16
19	A"	771	736	44.74
20	A"	739	706	2.64
21	A"	118	113	4.45

Atom	x (Å)	y (Å)	z (Å)
O1	-0.553	-1.045	0.000
O2	0.137	-0.488	1.098
O3	0.137	-0.488	-1.098
C4	0.137	0.893	0.775
C5	0.137	0.893	-0.775
H6	1.042	1.320	1.213
H7	1.042	1.320	-1.213
H8	-0.749	1.403	1.171
H9	-0.749	1.403	-1.171

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4108	1.4108	2.1983	2.1983	3.0992	3.0992	2.7203	2.7203
O2	1.4108		2.1950	1.4182	2.3269	2.0246	3.0701	2.0892	3.0833
O3	1.4108	2.1950		2.3269	1.4182	3.0701	2.0246	3.0833	2.0892
C4	2.1983	1.4182	2.3269		1.5505	1.0921	2.2261	1.0963	2.1986
C5	2.1983	2.3269	1.4182	1.5505		2.2261	1.0921	2.1986	1.0963
H6	3.0992	2.0246	3.0701	1.0921	2.2261		2.4267	1.7937	2.9836
H7	3.0992	3.0701	2.0246	2.2261	1.0921	2.4267		2.9836	1.7937
H8	2.7203	2.0892	3.0833	1.0963	2.1986	1.7937	2.9836		2.3424
H9	2.7203	3.0833	2.0892	2.1986	1.0963	2.9836	1.7937	2.3424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.984	O1	O3	C5	101.984
O2	O1	O3	102.145	O2	C4	C5	103.134
O2	C4	H6	106.796	O2	C4	H8	111.746
O3	C5	C4	103.134	O3	C5	H7	106.796
O3	C5	H9	111.746	C4	C5	H7	113.649
C4	C5	H9	111.171	C5	C4	H6	113.649
C5	C4	H8	111.171	H6	C4	H8	110.104
H7	C5	H9	110.104

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

using model chemistry: HSEh1PBE/6-31G**

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	-0.063
2	O	-0.260
3	O	-0.260
4	C	-0.011
5	C	-0.011
6	H	0.158
7	H	0.158
8	H	0.144
9	H	0.144

	x	y	z	Total
	0.318	3.431	0.000	3.446
CHELPG
AIM
ESP

	x	y	z
x	4.045	0.352	0.000
y	0.352	4.847	0.000
z	0.000	0.000	5.091

<r²>	85.832
(<r²>)^1/2	9.265

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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