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	hartrees
Energy at 0K	-304.216500
Energy at 298.15K	-304.223203
HF Energy	-304.216500
Nuclear repulsion energy	195.407063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3023	0.07
2	A	3028	2938	0.68
3	A	1513	1468	0.03
4	A	1397	1356	6.16
5	A	1209	1173	3.92
6	A	1134	1101	0.27
7	A	1037	1007	28.31
8	A	953	925	72.54
9	A	855	830	14.95
10	A	748	726	0.68
11	A	373	362	6.58
12	B	3114	3022	34.87
13	B	3025	2936	135.06
14	B	1502	1458	1.25
15	B	1352	1312	6.70
16	B	1206	1171	4.18
17	B	1130	1097	9.38
18	B	1084	1052	172.57
19	B	928	900	7.12
20	B	707	686	1.60
21	B	164	159	17.38

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.189
C2	0.000	1.130	0.323
C3	0.000	-1.130	0.323
O4	-0.370	-0.629	-0.951
O5	0.370	0.629	-0.951
H6	-1.004	1.582	0.297
H7	1.004	-1.582	0.297
H8	0.775	1.848	0.619
H9	-0.775	-1.848	0.619

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4239	1.4239	2.2616	2.2616	2.0754	2.0754	2.0839	2.0839
C2	1.4239		2.2592	2.2031	1.4175	1.1017	2.8914	1.0979	3.0913
C3	1.4239	2.2592		1.4175	2.2031	2.8914	1.1017	3.0913	1.0979
O4	2.2616	2.2031	1.4175		1.4603	2.6169	2.0862	3.1488	2.0283
O5	2.2616	1.4175	2.2031	1.4603		2.0862	2.6169	2.0283	3.1488
H6	2.0754	1.1017	2.8914	2.6169	2.0862		3.7471	1.8283	3.4525
H7	2.0754	2.8914	1.1017	2.0862	2.6169	3.7471		3.4525	1.8283
H8	2.0839	1.0979	3.0913	3.1488	2.0283	1.8283	3.4525		4.0085
H9	2.0839	3.0913	1.0979	2.0283	3.1488	3.4525	1.8283	4.0085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.651	O1	C2	H6	109.863
O1	C2	H8	110.794	O1	C3	O5	73.651
O1	C3	H7	109.863	O1	C3	H9	110.794
C2	O1	C3	104.996	C2	O4	O5	39.334
C3	O5	O4	39.334	O4	C2	H6	99.258
O4	C2	H8	142.860	O5	C3	H7	99.258
O5	C3	H9	142.860	H6	C2	H8	112.442
H7	C3	H9	112.442

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B3LYP/aug-cc-pVDZ

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	-0.571
2	C	1.483
3	C	1.483
4	O	-0.380
5	O	-0.380
6	H	-0.411
7	H	-0.411
8	H	-0.407
9	H	-0.407

	x	y	z
x	5.026	0.220	0.000
y	0.220	6.888	0.000
z	0.000	0.000	5.335

<r²>	84.985
(<r²>)^1/2	9.219

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)