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	hartrees
Energy at 0K	-302.140477
Energy at 298.15K	-302.146818
HF Energy	-302.140477
Nuclear repulsion energy	188.104512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3061	22.73
2	A'	3112	2987	22.85
3	A'	1559	1497	0.79
4	A'	1333	1279	0.10
5	A'	1231	1182	1.71
6	A'	970	932	4.01
7	A'	947	909	5.34
8	A'	916	879	9.89
9	A'	879	844	0.40
10	A'	656	630	1.15
11	A'	368	353	5.42
12	A"	3167	3040	0.09
13	A"	3102	2977	23.05
14	A"	1541	1479	1.28
15	A"	1353	1299	19.84
16	A"	1255	1205	0.94
17	A"	1125	1079	0.01
18	A"	975	936	10.02
19	A"	822	789	27.69
20	A"	707	679	5.46
21	A"	48	46	4.28

Atom	x (Å)	y (Å)	z (Å)
O1	-0.570	-1.098	0.000
O2	0.141	-0.490	1.141
O3	0.141	-0.490	-1.141
C4	0.141	0.920	0.784
C5	0.141	0.920	-0.784
H6	1.045	1.355	1.211
H7	1.045	1.355	-1.211
H8	-0.746	1.433	1.167
H9	-0.746	1.433	-1.167

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4759	1.4759	2.2796	2.2796	3.1772	3.1772	2.7933	2.7933
O2	1.4759		2.2822	1.4546	2.3865	2.0556	3.1230	2.1180	3.1322
O3	1.4759	2.2822		2.3865	1.4546	3.1230	2.0556	3.1322	2.1180
C4	2.2796	1.4546	2.3865		1.5684	1.0898	2.2330	1.0937	2.2035
C5	2.2796	2.3865	1.4546	1.5684		2.2330	1.0898	2.2035	1.0937
H6	3.1772	2.0556	3.1230	1.0898	2.2330		2.4219	1.7928	2.9774
H7	3.1772	3.1230	2.0556	2.2330	1.0898	2.4219		2.9774	1.7928
H8	2.7933	2.1180	3.1322	1.0937	2.2035	1.7928	2.9774		2.3331
H9	2.7933	3.1322	2.1180	2.2035	1.0937	2.9774	1.7928	2.3331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.129	O1	O3	C5	102.129
O2	O1	O3	101.274	O2	C4	C5	104.203
O2	C4	H6	106.908	O2	C4	H8	111.656
O3	C5	C4	104.203	O3	C5	H7	106.908
O3	C5	H9	111.656	C4	C5	H7	113.052
C4	C5	H9	110.463	C5	C4	H6	113.052
C5	C4	H8	110.463	H6	C4	H8	110.380
H7	C5	H9	110.380

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

using model chemistry: HSEh1PBE/3-21G*

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	-0.053
2	O	-0.256
3	O	-0.256
4	C	-0.217
5	C	-0.217
6	H	0.257
7	H	0.257
8	H	0.242
9	H	0.242

	x	y	z	Total
	0.314	3.849	0.000	3.862
CHELPG
AIM
ESP

	x	y	z
x	3.590	0.494	0.000
y	0.494	4.504	0.000
z	0.000	0.000	4.856

<r²>	89.919
(<r²>)^1/2	9.483

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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