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	hartrees
Energy at 0K	-303.947497
Energy at 298.15K	-303.954086
HF Energy	-303.947497
Nuclear repulsion energy	192.005872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3069	0.03
2	A	3127	2983	0.04
3	A	1556	1484	0.03
4	A	1413	1348	1.21
5	A	1210	1154	0.01
6	A	1128	1076	0.02
7	A	1006	959	11.20
8	A	915	872	59.76
9	A	820	782	11.94
10	A	716	683	1.01
11	A	354	338	7.99
12	B	3220	3071	33.86
13	B	3123	2979	73.77
14	B	1545	1473	0.85
15	B	1371	1307	4.20
16	B	1201	1146	1.81
17	B	1123	1071	10.37
18	B	1051	1002	161.60
19	B	883	842	1.98
20	B	672	641	4.42
21	B	164	157	28.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.206
C2	0.000	1.153	0.330
C3	0.000	-1.153	0.330
O4	-0.396	-0.647	-0.966
O5	0.396	0.647	-0.966
H6	-0.998	1.586	0.289
H7	0.998	-1.586	0.289
H8	0.764	1.862	0.637
H9	-0.764	-1.862	0.637

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4477	1.4477	2.3003	2.3003	2.0862	2.0862	2.0914	2.0914
C2	1.4477		2.3054	2.2526	1.4465	1.0889	2.9154	1.0866	3.1250
C3	1.4477	2.3054		1.4465	2.2526	2.9154	1.0889	3.1250	1.0866
O4	2.3003	2.2526	1.4465		1.5163	2.6313	2.0978	3.1948	2.0448
O5	2.3003	1.4465	2.2526	1.5163		2.0978	2.6313	2.0448	3.1948
H6	2.0862	1.0889	2.9154	2.6313	2.0978		3.7481	1.8171	3.4734
H7	2.0862	2.9154	1.0889	2.0978	2.6313	3.7481		3.4734	1.8171
H8	2.0914	1.0866	3.1250	3.1948	2.0448	1.8171	3.4734		4.0251
H9	2.0914	3.1250	1.0866	2.0448	3.1948	3.4734	1.8171	4.0251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.262	O1	C2	H6	109.858
O1	C2	H8	110.419	O1	C3	O5	73.262
O1	C3	H7	109.858	O1	C3	H9	110.419
C2	O1	C3	105.547	C2	O4	O5	39.370
C3	O5	O4	39.370	O4	C2	H6	97.779
O4	C2	H8	143.833	O5	C3	H7	97.779
O5	C3	H9	143.833	H6	C2	H8	113.282
H7	C3	H9	113.282

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B1B95/6-31G

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	-0.526
2	C	0.150
3	C	0.150
4	O	-0.296
5	O	-0.296
6	H	0.199
7	H	0.199
8	H	0.210
9	H	0.210

	x	y	z
x	3.636	0.426	0.000
y	0.426	5.895	0.000
z	0.000	0.000	3.791

<r²>	87.029
(<r²>)^1/2	9.329

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)