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	hartrees
Energy at 0K	-303.792211
Energy at 298.15K	-303.798796
HF Energy	-303.792211
Nuclear repulsion energy	194.265703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3020	30.07
2	A'	3094	2942	46.76
3	A'	1544	1468	0.21
4	A'	1363	1296	0.35
5	A'	1260	1199	0.79
6	A'	1040	989	36.91
7	A'	973	925	11.33
8	A'	954	907	0.50
9	A'	875	832	0.47
10	A'	730	694	1.44
11	A'	420	400	4.49
12	A"	3159	3004	0.60
13	A"	3083	2932	27.10
14	A"	1527	1452	0.08
15	A"	1363	1296	3.26
16	A"	1241	1180	0.00
17	A"	1171	1113	0.01
18	A"	1062	1010	2.17
19	A"	772	734	44.74
20	A"	740	704	2.78
21	A"	119	113	4.48

Atom	x (Å)	y (Å)	z (Å)
O1	-0.553	-1.044	0.000
O2	0.137	-0.488	1.098
O3	0.137	-0.488	-1.098
C4	0.137	0.893	0.776
C5	0.137	0.893	-0.776
H6	1.042	1.317	1.215
H7	1.042	1.317	-1.215
H8	-0.750	1.401	1.173
H9	-0.750	1.401	-1.173

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4108	1.4108	2.1975	2.1975	3.0981	3.0981	2.7186	2.7186
O2	1.4108		2.1954	1.4177	2.3270	2.0227	3.0705	2.0875	3.0836
O3	1.4108	2.1954		2.3270	1.4177	3.0705	2.0227	3.0836	2.0875
C4	2.1975	1.4177	2.3270		1.5511	1.0924	2.2280	1.0965	2.2003
C5	2.1975	2.3270	1.4177	1.5511		2.2280	1.0924	2.2003	1.0965
H6	3.0981	2.0227	3.0705	1.0924	2.2280		2.4309	1.7947	2.9873
H7	3.0981	3.0705	2.0227	2.2280	1.0924	2.4309		2.9873	1.7947
H8	2.7186	2.0875	3.0836	1.0965	2.2003	1.7947	2.9873		2.3462
H9	2.7186	3.0836	2.0875	2.2003	1.0965	2.9873	1.7947	2.3462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.959	O1	O3	C5	101.959
O2	O1	O3	102.166	O2	C4	C5	103.135
O2	C4	H6	106.668	O2	C4	H8	111.620
O3	C5	C4	103.135	O3	C5	H7	106.668
O3	C5	H9	111.620	C4	C5	H7	113.747
C4	C5	H9	111.257	C5	C4	H6	113.747
C5	C4	H8	111.257	H6	C4	H8	110.153
H7	C5	H9	110.153

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	-0.251
3	O	-0.251
4	C	-0.099
5	C	-0.099
6	H	0.198
7	H	0.198
8	H	0.184
9	H	0.184

	x	y	z	Total
	0.320	3.432	0.000	3.447
CHELPG
AIM
ESP

	x	y	z
x	4.006	0.351	0.000
y	0.351	4.799	0.000
z	0.000	0.000	5.049

<r²>	85.826
(<r²>)^1/2	9.264

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)