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	hartrees
Energy at 0K	-304.107307
Energy at 298.15K	-304.114085
HF Energy	-304.107307
Nuclear repulsion energy	197.119683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3003	0.16
2	A	3065	2918	0.44
3	A	1540	1466	0.03
4	A	1431	1362	14.13
5	A	1239	1179	5.68
6	A	1159	1103	0.19
7	A	1079	1027	32.10
8	A	996	948	68.10
9	A	904	860	23.61
10	A	764	727	0.45
11	A	388	369	7.61
12	B	3155	3003	34.63
13	B	3063	2915	128.99
14	B	1531	1457	1.90
15	B	1379	1312	6.69
16	B	1233	1174	4.73
17	B	1152	1097	10.63
18	B	1134	1079	189.39
19	B	976	929	5.41
20	B	728	693	2.52
21	B	169	161	20.27

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
C2	0.000	1.119	0.320
C3	0.000	-1.119	0.320
O4	-0.370	-0.618	-0.943
O5	0.370	0.618	-0.943
H6	-1.001	1.566	0.288
H7	1.001	-1.566	0.288
H8	0.766	1.840	0.615
H9	-0.766	-1.840	0.615

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4122	1.4122	2.2423	2.2423	2.0616	2.0616	2.0718	2.0718
C2	1.4122		2.2384	2.1790	1.4078	1.0963	2.8659	1.0922	3.0709
C3	1.4122	2.2384		1.4078	2.1790	2.8659	1.0963	3.0709	1.0922
O4	2.2423	2.1790	1.4078		1.4404	2.5852	2.0721	3.1236	2.0188
O5	2.2423	1.4078	2.1790	1.4404		2.0721	2.5852	2.0188	3.1236
H6	2.0616	1.0963	2.8659	2.5852	2.0721		3.7170	1.8170	3.4298
H7	2.0616	2.8659	1.0963	2.0721	2.5852	3.7170		3.4298	1.8170
H8	2.0718	1.0922	3.0709	3.1236	2.0188	1.8170	3.4298		3.9859
H9	2.0718	3.0709	1.0922	2.0188	3.1236	3.4298	1.8170	3.9859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.827	O1	C2	H6	109.904
O1	C2	H8	110.996	O1	C3	O5	73.827
O1	C3	H7	109.904	O1	C3	H9	110.996
C2	O1	C3	104.849	C2	O4	O5	39.540
C3	O5	O4	39.540	O4	C2	H6	98.827
O4	C2	H8	143.287	O5	C3	H7	98.827
O5	C3	H9	143.287	H6	C2	H8	112.246
H7	C3	H9	112.246

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: mPW1PW91/6-31+G**

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	-0.405
2	C	0.079
3	C	0.079
4	O	-0.209
5	O	-0.209
6	H	0.161
7	H	0.161
8	H	0.172
9	H	0.172

	x	y	z
x	4.611	0.209	0.000
y	0.209	6.215	0.000
z	0.000	0.000	4.690

<r²>	83.647
(<r²>)^1/2	9.146

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)