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	hartrees
Energy at 0K	-304.094994
Energy at 298.15K	-304.101647
HF Energy	-304.094994
Nuclear repulsion energy	194.999756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3025	15.03
2	A'	3087	2950	40.39
3	A'	1527	1460	0.22
4	A'	1358	1298	0.23
5	A'	1257	1201	2.98
6	A'	1061	1014	32.42
7	A'	996	952	19.69
8	A'	964	922	1.62
9	A'	862	824	0.19
10	A'	741	709	1.56
11	A'	424	405	4.07
12	A"	3149	3009	0.23
13	A"	3079	2943	13.97
14	A"	1511	1444	1.18
15	A"	1365	1305	1.79
16	A"	1247	1192	0.00
17	A"	1165	1114	0.06
18	A"	1075	1027	2.66
19	A"	867	829	31.26
20	A"	752	719	6.73
21	A"	107	102	3.04

Atom	x (Å)	y (Å)	z (Å)
O1	-0.544	-1.051	0.000
O2	0.135	-0.486	1.091
O3	0.135	-0.486	-1.091
C4	0.135	0.896	0.774
C5	0.135	0.896	-0.774
H6	1.035	1.324	1.208
H7	1.035	1.324	-1.208
H8	-0.753	1.389	1.171
H9	-0.753	1.389	-1.171

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4034	1.4034	2.2018	2.2018	3.0967	3.0967	2.7138	2.7138
O2	1.4034		2.1814	1.4173	2.3203	2.0241	3.0608	2.0753	3.0686
O3	1.4034	2.1814		2.3203	1.4173	3.0608	2.0241	3.0686	2.0753
C4	2.2018	1.4173	2.3203		1.5473	1.0869	2.2182	1.0905	2.1939
C5	2.2018	2.3203	1.4173	1.5473		2.2182	1.0869	2.1939	1.0905
H6	3.0967	2.0241	3.0608	1.0869	2.2182		2.4165	1.7891	2.9767
H7	3.0967	3.0608	2.0241	2.2182	1.0869	2.4165		2.9767	1.7891
H8	2.7138	2.0753	3.0686	1.0905	2.1939	1.7891	2.9767		2.3421
H9	2.7138	3.0686	2.0753	2.1939	1.0905	2.9767	1.7891	2.3421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.627	O1	O3	C5	102.627
O2	O1	O3	102.007	O2	C4	C5	102.927
O2	C4	H6	107.122	O2	C4	H8	111.029
O3	C5	C4	102.927	O3	C5	H7	107.122
O3	C5	H9	111.029	C4	C5	H7	113.570
C4	C5	H9	111.373	C5	C4	H6	113.570
C5	C4	H8	111.373	H6	C4	H8	110.502
H7	C5	H9	110.502

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

using model chemistry: M06-2X/aug-cc-pVTZ

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	-0.199
2	O	-0.304
3	O	-0.304
4	C	-0.208
5	C	-0.208
6	H	0.326
7	H	0.326
8	H	0.285
9	H	0.285

	x	y	z	Total
	0.289	3.476	0.000	3.488
CHELPG
AIM
ESP

	x	y	z
x	4.890	0.325	0.000
y	0.325	5.873	0.000
z	0.000	0.000	6.090

<r²>	85.743
(<r²>)^1/2	9.260

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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