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	hartrees
Energy at 0K	-304.037520
Energy at 298.15K	-304.043871
HF Energy	-304.037520
Nuclear repulsion energy	191.906397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3025	29.80
2	A'	2986	2948	64.67
3	A'	1481	1462	0.20
4	A'	1303	1286	0.27
5	A'	1211	1196	1.53
6	A'	938	925	28.26
7	A'	907	895	9.59
8	A'	855	844	0.61
9	A'	844	833	0.68
10	A'	680	671	1.08
11	A'	407	401	4.13
12	A"	3047	3007	0.97
13	A"	2976	2937	23.92
14	A"	1468	1449	0.72
15	A"	1317	1300	1.58
16	A"	1193	1178	0.04
17	A"	1128	1113	0.07
18	A"	976	963	0.56
19	A"	721	711	18.81
20	A"	542	535	46.23
21	A"	117	116	5.93

Atom	x (Å)	y (Å)	z (Å)
O1	-0.575	-1.066	0.000
O2	0.143	-0.484	1.125
O3	0.143	-0.484	-1.125
C4	0.143	0.901	0.780
C5	0.143	0.901	-0.780
H6	1.050	1.326	1.216
H7	1.050	1.326	-1.216
H8	-0.748	1.407	1.169
H9	-0.748	1.407	-1.169

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4555	1.4555	2.2338	2.2338	3.1372	3.1372	2.7401	2.7401
O2	1.4555		2.2494	1.4271	2.3550	2.0272	3.0952	2.0909	3.1035
O3	1.4555	2.2494		2.3550	1.4271	3.0952	2.0272	3.1035	2.0909
C4	2.2338	1.4271	2.3550		1.5602	1.0932	2.2337	1.0963	2.2022
C5	2.2338	2.3550	1.4271	1.5602		2.2337	1.0932	2.2022	1.0963
H6	3.1372	2.0272	3.0952	1.0932	2.2337		2.4322	1.8013	2.9886
H7	3.1372	3.0952	2.0272	2.2337	1.0932	2.4322		2.9886	1.8013
H8	2.7401	2.0909	3.1035	1.0963	2.2022	1.8013	2.9886		2.3383
H9	2.7401	3.1035	2.0909	2.2022	1.0963	2.9886	1.8013	2.3383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.217	O1	O3	C5	102.217
O2	O1	O3	102.474	O2	C4	C5	103.400
O2	C4	H6	106.804	O2	C4	H8	111.484
O3	C5	C4	103.400	O3	C5	H7	106.804
O3	C5	H9	111.484	C4	C5	H7	113.596
C4	C5	H9	111.077	C5	C4	H6	113.596
C5	C4	H8	111.077	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: B97D3/6-311+G(3df,2p)

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	-0.168
2	O	-0.379
3	O	-0.379
4	C	0.225
5	C	0.225
6	H	0.123
7	H	0.123
8	H	0.114
9	H	0.114

	x	y	z	Total
	0.334	3.361	0.000	3.378
CHELPG
AIM
ESP

	x	y	z
x	5.193	0.330	0.000
y	0.330	6.354	0.000
z	0.000	0.000	6.579

<r²>	87.778
(<r²>)^1/2	9.369

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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