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	hartrees
Energy at 0K	-61.528896
Energy at 298.15K	-61.535540
HF Energy	-61.528896
Nuclear repulsion energy	108.655724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3014	1.35
2	A	3041	2936	1.00
3	A	1524	1472	0.02
4	A	1420	1371	16.25
5	A	1211	1169	4.62
6	A	1137	1098	0.17
7	A	1041	1005	34.70
8	A	961	928	70.57
9	A	872	842	21.00
10	A	741	715	0.35
11	A	363	351	7.29
12	B	3121	3014	73.68
13	B	3038	2934	179.66
14	B	1513	1461	3.96
15	B	1360	1313	4.78
16	B	1205	1164	2.61
17	B	1131	1092	9.10
18	B	1089	1052	181.50
19	B	932	900	4.81
20	B	695	671	2.48
21	B	158	153	22.23

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.201
C2	0.000	1.133	0.325
C3	0.000	-1.133	0.325
O4	-0.376	-0.632	-0.959
O5	0.376	0.632	-0.959
H6	-1.010	1.584	0.296
H7	1.010	-1.584	0.296
H8	0.774	1.861	0.622
H9	-0.774	-1.861	0.622

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4320	1.4320	2.2816	2.2816	2.0856	2.0856	2.0967	2.0967
C2	1.4320		2.2659	2.2147	1.4284	1.1066	2.8990	1.1030	3.1064
C3	1.4320	2.2659		1.4284	2.2147	2.8990	1.1066	3.1064	1.1030
O4	2.2816	2.2147	1.4284		1.4704	2.6247	2.0977	3.1679	2.0417
O5	2.2816	1.4284	2.2147	1.4704		2.0977	2.6247	2.0417	3.1679
H6	2.0856	1.1066	2.8990	2.6247	2.0977		3.7577	1.8341	3.4688
H7	2.0856	2.8990	1.1066	2.0977	2.6247	3.7577		3.4688	1.8341
H8	2.0967	1.1030	3.1064	3.1679	2.0417	1.8341	3.4688		4.0306
H9	2.0967	3.1064	1.1030	2.0417	3.1679	3.4688	1.8341	4.0306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.986	O1	C2	H6	109.814
O1	C2	H8	110.938	O1	C3	O5	73.986
O1	C3	H7	109.814	O1	C3	H9	110.938
C2	O1	C3	104.581	C2	O4	O5	39.487
C3	O5	O4	39.487	O4	C2	H6	98.915
O4	C2	H8	143.234	O5	C3	H7	98.915
O5	C3	H9	143.234	H6	C2	H8	112.206
H7	C3	H9	112.206

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B3LYP/CEP-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	-0.180
2	C	-0.176
3	C	-0.176
4	O	-0.132
5	O	-0.132
6	H	0.186
7	H	0.186
8	H	0.212
9	H	0.212

	x	y	z
x	3.757	0.301	0.000
y	0.301	5.831	0.000
z	0.000	0.000	4.011

<r²>	71.070
(<r²>)^1/2	8.430

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)