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	hartrees
Energy at 0K	-303.776379
Energy at 298.15K	-303.782712
HF Energy	-303.776379
Nuclear repulsion energy	191.277358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	3019	31.22
2	A'	2987	2938	54.42
3	A'	1487	1463	0.26
4	A'	1301	1279	0.46
5	A'	1209	1189	0.62
6	A'	963	948	32.05
7	A'	918	903	3.23
8	A'	864	850	0.49
9	A'	842	828	0.72
10	A'	676	665	0.97
11	A'	411	405	4.45
12	A"	3054	3003	0.72
13	A"	2977	2927	28.67
14	A"	1473	1448	0.02
15	A"	1305	1284	3.15
16	A"	1185	1165	0.00
17	A"	1124	1105	0.01
18	A"	1001	985	0.94
19	A"	718	706	15.87
20	A"	549	540	49.27
21	A"	116	114	6.51

Atom	x (Å)	y (Å)	z (Å)
O1	-0.560	-1.056	0.000
O2	0.139	-0.491	1.115
O3	0.139	-0.491	-1.115
C4	0.139	0.900	0.783
C5	0.139	0.900	-0.783
H6	1.051	1.329	1.226
H7	1.051	1.329	-1.226
H8	-0.754	1.419	1.178
H9	-0.754	1.419	-1.178

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4324	1.4324	2.2201	2.2201	3.1279	3.1279	2.7481	2.7481
O2	1.4324		2.2306	1.4303	2.3535	2.0381	3.1022	2.1091	3.1153
O3	1.4324	2.2306		2.3535	1.4303	3.1022	2.0381	3.1153	2.1091
C4	2.2201	1.4303	2.3535		1.5661	1.1005	2.2475	1.1054	2.2164
C5	2.2201	2.3535	1.4303	1.5661		2.2475	1.1005	2.2164	1.1054
H6	3.1279	2.0381	3.1022	1.1005	2.2475		2.4521	1.8072	3.0074
H7	3.1279	3.1022	2.0381	2.2475	1.1005	2.4521		3.0074	1.8072
H8	2.7481	2.1091	3.1153	1.1054	2.2164	1.8072	3.0074		2.3565
H9	2.7481	3.1153	2.1091	2.2164	1.1054	3.0074	1.8072	2.3565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.710	O1	O3	C5	101.710
O2	O1	O3	102.275	O2	C4	C5	103.434
O2	C4	H6	106.557	O2	C4	H8	111.922
O3	C5	C4	103.434	O3	C5	H7	106.557
O3	C5	H9	111.922	C4	C5	H7	113.740
C4	C5	H9	110.950	C5	C4	H6	113.740
C5	C4	H8	110.950	H6	C4	H8	110.026
H7	C5	H9	110.026

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.068
2	O	-0.226
3	O	-0.226
4	C	-0.090
5	C	-0.090
6	H	0.182
7	H	0.182
8	H	0.168
9	H	0.168

	x	y	z	Total
	0.343	3.244	0.000	3.263
CHELPG
AIM
ESP

	x	y	z
x	4.172	0.389	0.000
y	0.389	5.116	0.000
z	0.000	0.000	5.352

<r²>	87.815
(<r²>)^1/2	9.371

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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