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	hartrees
Energy at 0K	-304.077623
Energy at 298.15K	-304.084258
HF Energy	-304.077623
Nuclear repulsion energy	194.778710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3003	14.95
2	A'	3092	2925	34.78
3	A'	1529	1447	0.27
4	A'	1365	1292	0.03
5	A'	1263	1195	1.32
6	A'	1055	998	32.65
7	A'	991	937	20.98
8	A'	962	910	2.10
9	A'	866	819	0.31
10	A'	742	702	2.10
11	A'	427	404	4.75
12	A"	3158	2988	0.19
13	A"	3085	2919	15.71
14	A"	1511	1430	1.13
15	A"	1365	1291	2.38
16	A"	1244	1177	0.00
17	A"	1169	1106	0.01
18	A"	1071	1014	2.31
19	A"	860	813	33.43
20	A"	750	710	4.85
21	A"	100	95	3.84

Atom	x (Å)	y (Å)	z (Å)
O1	-0.550	-1.047	0.000
O2	0.137	-0.487	1.091
O3	0.137	-0.487	-1.091
C4	0.137	0.896	0.775
C5	0.137	0.896	-0.775
H6	1.038	1.323	1.210
H7	1.038	1.323	-1.210
H8	-0.751	1.390	1.173
H9	-0.751	1.390	-1.173

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4053	1.4053	2.2010	2.2010	3.0984	3.0984	2.7114	2.7114
O2	1.4053		2.1816	1.4186	2.3223	2.0256	3.0628	2.0782	3.0719
O3	1.4053	2.1816		2.3223	1.4186	3.0628	2.0256	3.0719	2.0782
C4	2.2010	1.4186	2.3223		1.5496	1.0878	2.2209	1.0915	2.1970
C5	2.2010	2.3223	1.4186	1.5496		2.2209	1.0878	2.1970	1.0915
H6	3.0984	2.0256	3.0628	1.0878	2.2209		2.4193	1.7907	2.9802
H7	3.0984	3.0628	2.0256	2.2209	1.0878	2.4193		2.9802	1.7907
H8	2.7114	2.0782	3.0719	1.0915	2.1970	1.7907	2.9802		2.3459
H9	2.7114	3.0719	2.0782	2.1970	1.0915	2.9802	1.7907	2.3459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.419	O1	O3	C5	102.419
O2	O1	O3	101.832	O2	C4	C5	102.871
O2	C4	H6	107.093	O2	C4	H8	111.105
O3	C5	C4	102.871	O3	C5	H7	107.093
O3	C5	H9	111.105	C4	C5	H7	113.561
C4	C5	H9	111.394	C5	C4	H6	113.561
C5	C4	H8	111.394	H6	C4	H8	110.500
H7	C5	H9	110.500

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

using model chemistry: M06-2X/TZVP

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	-0.023
2	O	-0.153
3	O	-0.153
4	C	-0.137
5	C	-0.137
6	H	0.156
7	H	0.156
8	H	0.147
9	H	0.147

	x	y	z	Total
	0.314	3.733	0.000	3.746
CHELPG
AIM
ESP

	x	y	z
x	4.407	0.334	0.000
y	0.334	5.235	0.000
z	0.000	0.000	5.507

<r²>	85.901
(<r²>)^1/2	9.268

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

using model chemistry: M06-2X/TZVP

States and conformations

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