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	hartrees
Energy at 0K	-302.555673
Energy at 298.15K	-302.562552
HF Energy	-302.555673
Nuclear repulsion energy	197.860918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	2968	40.03
2	A'	3213	2906	63.97
3	A'	1657	1499	0.23
4	A'	1496	1353	0.49
5	A'	1356	1226	4.89
6	A'	1202	1088	40.29
7	A'	1081	978	41.36
8	A'	1027	929	9.07
9	A'	931	842	0.43
10	A'	812	735	2.86
11	A'	427	386	4.18
12	A"	3260	2949	2.38
13	A"	3197	2892	28.14
14	A"	1639	1483	0.47
15	A"	1489	1347	1.23
16	A"	1352	1223	0.14
17	A"	1273	1152	0.58
18	A"	1190	1077	11.14
19	A"	1051	951	9.67
20	A"	820	741	10.30
21	A"	130	118	2.37

Atom	x (Å)	y (Å)	z (Å)
O1	-0.510	-1.049	0.000
O2	0.127	-0.480	1.074
O3	0.127	-0.480	-1.074
C4	0.127	0.891	0.769
C5	0.127	0.891	-0.769
H6	1.016	1.320	1.204
H7	1.016	1.320	-1.204
H8	-0.754	1.372	1.172
H9	-0.754	1.372	-1.172

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.3720	1.3720	2.1816	2.1816	3.0638	3.0638	2.7008	2.7008
O2	1.3720		2.1477	1.4039	2.2967	2.0113	3.0357	2.0530	3.0411
O3	1.3720	2.1477		2.2967	1.4039	3.0357	2.0113	3.0411	2.0530
C4	2.1816	1.4039	2.2967		1.5383	1.0786	2.2061	1.0816	2.1852
C5	2.1816	2.2967	1.4039	1.5383		2.2061	1.0786	2.1852	1.0816
H6	3.0638	2.0113	3.0357	1.0786	2.2061		2.4074	1.7712	2.9629
H7	3.0638	3.0357	2.0113	2.2061	1.0786	2.4074		2.9629	1.7712
H8	2.7008	2.0530	3.0411	1.0816	2.1852	1.7712	2.9629		2.3435
H9	2.7008	3.0411	2.0530	2.1852	1.0816	2.9629	1.7712	2.3435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	103.604	O1	O3	C5	103.604
O2	O1	O3	103.016	O2	C4	C5	102.534
O2	C4	H6	107.503	O2	C4	H8	110.707
O3	C5	C4	102.534	O3	C5	H7	107.503
O3	C5	H9	110.707	C4	C5	H7	113.757
C4	C5	H9	111.853	C5	C4	H6	113.757
C5	C4	H8	111.853	H6	C4	H8	110.154
H7	C5	H9	110.154

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.442
2	O	-0.633
3	O	-0.633
4	C	-0.239
5	C	-0.239
6	H	0.589
7	H	0.589
8	H	0.504
9	H	0.504

	x	y	z	Total
	0.263	3.609	0.000	3.619
CHELPG
AIM
ESP

	x	y	z
x	4.521	0.303	0.000
y	0.303	5.352	0.000
z	0.000	0.000	5.660

<r²>	83.994
(<r²>)^1/2	9.165

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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