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	hartrees
Energy at 0K	-302.277847
Energy at 298.15K	-302.284013
HF Energy	-302.277847
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3049	37.42
2	A'	3022	2971	38.18
3	A'	1525	1499	0.26
4	A'	1290	1268	0.64
5	A'	1190	1170	1.87
6	A'	878	863	3.74
7	A'	873	858	4.26
8	A'	858	844	0.35
9	A'	839	825	6.13
10	A'	614	603	1.03
11	A'	368	362	5.13
12	A"	3080	3027	0.06
13	A"	3010	2958	32.90
14	A"	1508	1482	0.21
15	A"	1310	1288	16.40
16	A"	1214	1193	0.71
17	A"	1089	1071	0.00
18	A"	903	888	5.39
19	A"	689	678	41.13
20	A"	646	635	15.26
21	A"	58	57	4.96

Atom	x (Å)	y (Å)	z (Å)
O1	-0.647	-1.083	0.000
O2	0.160	-0.504	1.175
O3	0.160	-0.504	-1.175
C4	0.160	0.927	0.789
C5	0.160	0.927	-0.789
H6	1.079	1.350	1.213
H7	1.079	1.350	-1.213
H8	-0.731	1.448	1.165
H9	-0.731	1.448	-1.165

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.5390	1.5390	2.3053	2.3053	3.2197	3.2197	2.7868	2.7868
O2	1.5390		2.3509	1.4821	2.4306	2.0691	3.1595	2.1450	3.1747
O3	1.5390	2.3509		2.4306	1.4821	3.1595	2.0691	3.1747	2.1450
C4	2.3053	1.4821	2.4306		1.5787	1.0963	2.2428	1.0979	2.2099
C5	2.3053	2.4306	1.4821	1.5787		2.2428	1.0963	2.2099	1.0979
H6	3.2197	2.0691	3.1595	1.0963	2.2428		2.4252	1.8128	2.9895
H7	3.2197	3.1595	2.0691	2.2428	1.0963	2.4252		2.9895	1.8128
H8	2.7868	2.1450	3.1747	1.0979	2.2099	1.8128	2.9895		2.3301
H9	2.7868	3.1747	2.1450	2.2099	1.0979	2.9895	1.8128	2.3301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.042	O1	O3	C5	102.042
O2	O1	O3	101.737	O2	C4	C5	104.172
O2	C4	H6	106.814	O2	C4	H8	111.593
O3	C5	C4	104.172	O3	C5	H7	106.814
O3	C5	H9	111.593	C4	C5	H7	113.220
C4	C5	H9	110.508	C5	C4	H6	113.220
C5	C4	H8	110.508	H6	C4	H8	110.348
H7	C5	H9	110.348

All results from a given calculation for C₂H₄O₃ (1,2,3-trioxolane)

using model chemistry: B97D3/3-21G

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	-0.054
2	O	-0.241
3	O	-0.241
4	C	-0.190
5	C	-0.190
6	H	0.236
7	H	0.236
8	H	0.222
9	H	0.222

	x	y	z	Total
	0.321	3.659	0.000	3.673
CHELPG
AIM
ESP

	x	y	z
x	3.715	0.518	0.000
y	0.518	4.767	0.000
z	0.000	0.000	5.126

<r²>	91.819
(<r²>)^1/2	9.582

All results from a given calculation for C2H4O3 (1,2,3-trioxolane)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₂H₄O₃ (1,2,3-trioxolane)