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	hartrees
Energy at 0K	-302.633693
Energy at 298.15K	-302.640701
HF Energy	-302.633693
Nuclear repulsion energy	199.976843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3292	2991	2.10
2	A	3212	2918	1.17
3	A	1683	1529	0.06
4	A	1588	1443	35.06
5	A	1355	1231	3.47
6	A	1286	1168	18.63
7	A	1235	1122	40.32
8	A	1091	991	13.21
9	A	1045	950	81.19
10	A	842	765	0.00
11	A	387	352	7.64
12	B	3292	2991	59.58
13	B	3208	2915	152.42
14	B	1669	1516	5.98
15	B	1517	1379	5.11
16	B	1349	1226	4.86
17	B	1273	1157	33.42
18	B	1242	1129	245.58
19	B	1093	993	4.52
20	B	804	731	4.40
21	B	182	165	22.95

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.158
C2	0.000	1.114	0.321
C3	0.000	-1.114	0.321
O4	-0.337	-0.609	-0.934
O5	0.337	0.609	-0.934
H6	-0.984	1.567	0.302
H7	0.984	-1.567	0.302
H8	0.761	1.822	0.610
H9	-0.761	-1.822	0.610

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.3936	1.3936	2.2048	2.2048	2.0385	2.0385	2.0495	2.0495
C2	1.3936		2.2276	2.1575	1.3935	1.0830	2.8552	1.0793	3.0469
C3	1.3936	2.2276		1.3935	2.1575	2.8552	1.0830	3.0469	1.0793
O4	2.2048	2.1575	1.3935		1.3916	2.5841	2.0460	3.0822	2.0091
O5	2.2048	1.3935	2.1575	1.3916		2.0460	2.5841	2.0091	3.0822
H6	2.0385	1.0830	2.8552	2.5841	2.0460		3.6995	1.7901	3.4101
H7	2.0385	2.8552	1.0830	2.0460	2.5841	3.6995		3.4101	1.7901
H8	2.0495	1.0793	3.0469	3.0822	2.0091	1.7901	3.4101		3.9496
H9	2.0495	3.0469	1.0793	2.0091	3.0822	3.4101	1.7901	3.9496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.222	O1	C2	H6	110.166
O1	C2	H8	111.304	O1	C3	O5	73.222
O1	C3	H7	110.166	O1	C3	H9	111.304
C2	O1	C3	106.105	C2	O4	O5	39.257
C3	O5	O4	39.257	O4	C2	H6	100.478
O4	C2	H8	142.199	O5	C3	H7	100.478
O5	C3	H9	142.199	H6	C2	H8	111.758
H7	C3	H9	111.758

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: HF/TZVP

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	-0.344
2	C	0.183
3	C	0.183
4	O	-0.175
5	O	-0.175
6	H	0.074
7	H	0.074
8	H	0.090
9	H	0.090

	x	y	z
x	4.027	0.236	0.000
y	0.236	5.638	0.000
z	0.000	0.000	3.913

<r²>	81.942
(<r²>)^1/2	9.052

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)