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	hartrees
Energy at 0K	-304.055018
Energy at 298.15K	-304.061617
HF Energy	-304.055018
Nuclear repulsion energy	194.907076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3040	33.32
2	A'	3089	2961	54.71
3	A'	1533	1469	0.24
4	A'	1362	1306	0.01
5	A'	1268	1215	1.49
6	A'	1031	989	38.82
7	A'	966	926	12.89
8	A'	947	907	0.97
9	A'	871	835	0.51
10	A'	725	695	2.06
11	A'	420	403	4.70
12	A"	3154	3023	0.92
13	A"	3077	2950	29.01
14	A"	1515	1452	0.68
15	A"	1360	1304	2.79
16	A"	1245	1194	0.02
17	A"	1169	1120	0.02
18	A"	1056	1012	1.43
19	A"	771	739	45.90
20	A"	734	704	1.16
21	A"	122	117	4.62

Atom	x (Å)	y (Å)	z (Å)
O1	-0.558	-1.034	0.000
O2	0.139	-0.487	1.093
O3	0.139	-0.487	-1.093
C4	0.139	0.890	0.773
C5	0.139	0.890	-0.773
H6	1.040	1.311	1.212
H7	1.040	1.311	-1.212
H8	-0.747	1.387	1.173
H9	-0.747	1.387	-1.173

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4070	1.4070	2.1874	2.1874	3.0859	3.0859	2.6969	2.6969
O2	1.4070		2.1857	1.4135	2.3189	2.0149	3.0588	2.0745	3.0708
O3	1.4070	2.1857		2.3189	1.4135	3.0588	2.0149	3.0708	2.0745
C4	2.1874	1.4135	2.3189		1.5460	1.0874	2.2200	1.0916	2.1949
C5	2.1874	2.3189	1.4135	1.5460		2.2200	1.0874	2.1949	1.0916
H6	3.0859	2.0149	3.0588	1.0874	2.2200		2.4231	1.7892	2.9807
H7	3.0859	3.0588	2.0149	2.2200	1.0874	2.4231		2.9807	1.7892
H8	2.6969	2.0745	3.0708	1.0916	2.1949	1.7892	2.9807		2.3454
H9	2.6969	3.0708	2.0745	2.1949	1.0916	2.9807	1.7892	2.3454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.708	O1	O3	C5	101.708
O2	O1	O3	101.929	O2	C4	C5	103.080
O2	C4	H6	106.619	O2	C4	H8	111.161
O3	C5	C4	103.080	O3	C5	H7	106.619
O3	C5	H9	111.161	C4	C5	H7	113.786
C4	C5	H9	111.479	C5	C4	H6	113.786
C5	C4	H8	111.479	H6	C4	H8	110.393
H7	C5	H9	110.393

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

using model chemistry: B1B95/6-311G*

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	-0.068
2	O	-0.187
3	O	-0.187
4	C	-0.243
5	C	-0.243
6	H	0.238
7	H	0.238
8	H	0.226
9	H	0.226

	x	y	z	Total
	0.339	3.534	0.000	3.551
CHELPG
AIM
ESP

	x	y	z
x	4.068	0.350	0.000
y	0.350	4.907	0.000
z	0.000	0.000	5.220

<r²>	85.517
(<r²>)^1/2	9.248

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

using model chemistry: B1B95/6-311G*

States and conformations

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