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	hartrees
Energy at 0K	-304.087802
Energy at 298.15K	-304.094410
HF Energy	-304.087802
Nuclear repulsion energy	194.611546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3024	33.91
2	A'	3086	2946	55.75
3	A'	1537	1467	0.27
4	A'	1366	1303	0.01
5	A'	1269	1211	1.42
6	A'	1032	985	36.09
7	A'	966	922	15.11
8	A'	951	907	0.91
9	A'	875	835	0.44
10	A'	733	700	2.09
11	A'	422	403	4.74
12	A"	3151	3007	0.96
13	A"	3075	2934	29.38
14	A"	1519	1450	0.78
15	A"	1364	1302	2.93
16	A"	1248	1191	0.01
17	A"	1173	1119	0.03
18	A"	1055	1006	1.61
19	A"	773	738	43.46
20	A"	738	704	4.37
21	A"	121	116	4.80

Atom	x (Å)	y (Å)	z (Å)
O1	-0.548	-1.043	0.000
O2	0.136	-0.486	1.097
O3	0.136	-0.486	-1.097
C4	0.136	0.892	0.775
C5	0.136	0.892	-0.775
H6	1.038	1.315	1.215
H7	1.038	1.315	-1.215
H8	-0.751	1.391	1.174
H9	-0.751	1.391	-1.174

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4077	1.4077	2.1945	2.1945	3.0911	3.0911	2.7102	2.7102
O2	1.4077		2.1932	1.4155	2.3240	2.0178	3.0659	2.0775	3.0765
O3	1.4077	2.1932		2.3240	1.4155	3.0659	2.0178	3.0765	2.0775
C4	2.1945	1.4155	2.3240		1.5491	1.0889	2.2247	1.0931	2.1981
C5	2.1945	2.3240	1.4155	1.5491		2.2247	1.0889	2.1981	1.0931
H6	3.0911	2.0178	3.0659	1.0889	2.2247		2.4294	1.7910	2.9851
H7	3.0911	3.0659	2.0178	2.2247	1.0889	2.4294		2.9851	1.7910
H8	2.7102	2.0775	3.0765	1.0931	2.1981	1.7910	2.9851		2.3476
H9	2.7102	3.0765	2.0775	2.1981	1.0931	2.9851	1.7910	2.3476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.027	O1	O3	C5	102.027
O2	O1	O3	102.338	O2	C4	C5	103.150
O2	C4	H6	106.627	O2	C4	H8	111.166
O3	C5	C4	103.150	O3	C5	H7	106.627
O3	C5	H9	111.166	C4	C5	H7	113.841
C4	C5	H9	111.421	C5	C4	H6	113.841
C5	C4	H8	111.421	H6	C4	H8	110.325
H7	C5	H9	110.325

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

using model chemistry: mPW1PW91/6-311G*

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	-0.069
2	O	-0.191
3	O	-0.191
4	C	-0.240
5	C	-0.240
6	H	0.239
7	H	0.239
8	H	0.227
9	H	0.227

	x	y	z	Total
	0.334	3.547	0.000	3.563
CHELPG
AIM
ESP

	x	y	z
x	4.044	0.345	0.000
y	0.345	4.922	0.000
z	0.000	0.000	5.221

<r²>	85.798
(<r²>)^1/2	9.263

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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