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	hartrees
Energy at 0K	-303.828329
Energy at 298.15K	-303.834686
HF Energy	-303.828329
Nuclear repulsion energy	191.271119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3050	22.42
2	A'	2982	2964	56.75
3	A'	1442	1433	0.40
4	A'	1272	1265	0.43
5	A'	1186	1179	1.40
6	A'	949	944	21.79
7	A'	919	913	11.74
8	A'	855	850	0.83
9	A'	833	828	0.34
10	A'	676	672	0.89
11	A'	413	410	4.26
12	A"	3052	3033	0.36
13	A"	2972	2954	19.77
14	A"	1429	1420	1.22
15	A"	1272	1265	2.06
16	A"	1165	1158	0.03
17	A"	1102	1096	0.16
18	A"	981	975	0.28
19	A"	712	708	18.23
20	A"	540	537	49.66
21	A"	125	124	5.88

Atom	x (Å)	y (Å)	z (Å)
O1	-0.555	-1.061	0.000
O2	0.138	-0.490	1.112
O3	0.138	-0.490	-1.112
C4	0.138	0.903	0.782
C5	0.138	0.903	-0.782
H6	1.053	1.331	1.224
H7	1.053	1.331	-1.224
H8	-0.760	1.415	1.182
H9	-0.760	1.415	-1.182

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4290	1.4290	2.2241	2.2241	3.1313	3.1313	2.7506	2.7506
O2	1.4290		2.2249	1.4322	2.3515	2.0419	3.1009	2.1070	3.1142
O3	1.4290	2.2249		2.3515	1.4322	3.1009	2.0419	3.1142	2.1070
C4	2.2241	1.4322	2.3515		1.5633	1.1031	2.2458	1.1077	2.2187
C5	2.2241	2.3515	1.4322	1.5633		2.2458	1.1031	2.2187	1.1077
H6	3.1313	2.0419	3.1009	1.1031	2.2458		2.4479	1.8150	3.0134
H7	3.1313	3.1009	2.0419	2.2458	1.1031	2.4479		3.0134	1.8150
H8	2.7506	2.1070	3.1142	1.1077	2.2187	1.8150	3.0134		2.3639
H9	2.7506	3.1142	2.1070	2.2187	1.1077	3.0134	1.8150	2.3639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.030	O1	O3	C5	102.030
O2	O1	O3	102.239	O2	C4	C5	103.352
O2	C4	H6	106.572	O2	C4	H8	111.463
O3	C5	C4	103.352	O3	C5	H7	106.572
O3	C5	H9	111.463	C4	C5	H7	113.636
C4	C5	H9	111.182	C5	C4	H6	113.636
C5	C4	H8	111.182	H6	C4	H8	110.360
H7	C5	H9	110.360

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-0.164
2	O	-0.324
3	O	-0.324
4	C	1.068
5	C	1.068
6	H	-0.323
7	H	-0.323
8	H	-0.340
9	H	-0.340

	x	y	z	Total
	0.341	3.317	0.000	3.335
CHELPG
AIM
ESP

	x	y	z
x	5.385	0.318	0.000
y	0.318	6.619	0.000
z	0.000	0.000	6.791

<r²>	88.378
(<r²>)^1/2	9.401

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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