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	hartrees
Energy at 0K	-304.108590
Energy at 298.15K	-304.115199
HF Energy	-304.108590
Nuclear repulsion energy	195.145437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3033	2994	0.06
2	A	2950	2912	0.72
3	A	1489	1470	0.06
4	A	1377	1359	5.70
5	A	1192	1176	3.49
6	A	1118	1104	0.92
7	A	995	982	14.02
8	A	914	902	91.63
9	A	782	772	4.53
10	A	716	707	3.09
11	A	377	372	6.55
12	B	3031	2992	41.79
13	B	2948	2910	156.69
14	B	1480	1461	1.21
15	B	1337	1320	6.23
16	B	1189	1173	4.30
17	B	1115	1100	8.26
18	B	1043	1029	160.76
19	B	875	864	13.45
20	B	685	676	0.94
21	B	166	164	15.94

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.193
C2	0.000	1.126	0.320
C3	0.000	-1.126	0.320
O4	0.381	0.634	-0.950
O5	-0.381	-0.634	-0.950
H6	0.768	1.849	0.618
H7	-0.768	-1.849	0.618
H8	-1.005	1.572	0.293
H9	1.005	-1.572	0.293

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4251	1.4251	2.2676	2.2676	2.0827	2.0827	2.0715	2.0715
C2	1.4251		2.2528	1.4150	2.2042	1.0956	3.0871	1.0994	2.8794
C3	1.4251	2.2528		2.2042	1.4150	3.0871	1.0956	2.8794	1.0994
O4	2.2676	1.4150	2.2042		1.4794	2.0216	3.1536	2.0846	2.6075
O5	2.2676	2.2042	1.4150	1.4794		3.1536	2.0216	2.6075	2.0846
H6	2.0827	1.0956	3.0871	2.0216	3.1536		4.0037	1.8234	3.4443
H7	2.0827	3.0871	1.0956	3.1536	2.0216	4.0037		3.4443	1.8234
H8	2.0715	1.0994	2.8794	2.0846	2.6075	1.8234	3.4443		3.7311
H9	2.0715	2.8794	1.0994	2.6075	2.0846	3.4443	1.8234	3.7311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	105.590	O1	C2	H6	111.260
O1	C2	H8	109.882	O1	C3	O5	105.590
O1	C3	H7	111.260	O1	C3	H9	109.882
C2	O1	C3	105.106	C2	O4	O5	100.502
C3	O5	O4	100.502	O4	C2	H6	106.902
O4	C2	H8	111.413	O5	C3	H7	106.902
O5	C3	H9	111.413	H6	C2	H8	111.606
H7	C3	H9	111.606

All results from a given calculation for C₂H₄O₃ (trioxolane124)

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	-0.638
2	C	0.541
3	C	0.541
4	O	-0.427
5	O	-0.427
6	H	0.111
7	H	0.111
8	H	0.095
9	H	0.095

	x	y	z
x	5.129	0.227	0.000
y	0.227	6.961	0.000
z	0.000	0.000	5.492

<r²>	84.926
(<r²>)^1/2	9.216

All results from a given calculation for C2H4O3 (trioxolane124)

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

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)