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	hartrees
Energy at 0K	-304.160499
Energy at 298.15K	-304.166770
HF Energy	-304.160499
Nuclear repulsion energy	189.797108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3036	3027	29.52
2	A'	2965	2956	59.87
3	A'	1473	1468	0.18
4	A'	1290	1286	0.00
5	A'	1195	1191	1.23
6	A'	910	907	24.66
7	A'	886	883	9.88
8	A'	842	840	0.61
9	A'	823	820	0.93
10	A'	656	654	1.11
11	A'	391	390	3.84
12	A"	3019	3010	1.07
13	A"	2953	2945	25.85
14	A"	1461	1457	0.32
15	A"	1307	1303	2.40
16	A"	1183	1180	0.03
17	A"	1116	1113	0.06
18	A"	952	949	1.05
19	A"	706	704	19.39
20	A"	527	526	43.39
21	A"	112	111	5.95

Atom	x (Å)	y (Å)	z (Å)
O1	-0.547	-1.078	0.000
O2	0.136	-0.487	1.123
O3	0.136	-0.487	-1.123
C4	0.136	0.909	0.785
C5	0.136	0.909	-0.785
H6	1.040	1.341	1.223
H7	1.040	1.341	-1.223
H8	-0.754	1.419	1.177
H9	-0.754	1.419	-1.177

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4415	1.4415	2.2428	2.2428	3.1413	3.1413	2.7687	2.7687
O2	1.4415		2.2470	1.4364	2.3641	2.0421	3.1089	2.1046	3.1173
O3	1.4415	2.2470		2.3641	1.4364	3.1089	2.0421	3.1173	2.1046
C4	2.2428	1.4364	2.3641		1.5690	1.0936	2.2435	1.0985	2.2134
C5	2.2428	2.3641	1.4364	1.5690		2.2435	1.0936	2.2134	1.0985
H6	3.1413	2.0421	3.1089	1.0936	2.2435		2.4456	1.7960	2.9969
H7	3.1413	3.1089	2.0421	2.2435	1.0936	2.4456		2.9969	1.7960
H8	2.7687	2.1046	3.1173	1.0985	2.2134	1.7960	2.9969		2.3535
H9	2.7687	3.1173	2.1046	2.2134	1.0985	2.9969	1.7960	2.3535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.395	O1	O3	C5	102.395
O2	O1	O3	102.406	O2	C4	C5	103.650
O2	C4	H6	106.850	O2	C4	H8	111.553
O3	C5	C4	103.650	O3	C5	H7	106.850
O3	C5	H9	111.553	C4	C5	H7	113.627
C4	C5	H9	110.922	C5	C4	H6	113.627
C5	C4	H8	110.922	H6	C4	H8	110.032
H7	C5	H9	110.032

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

using model chemistry: BLYP/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	-0.063
2	O	-0.154
3	O	-0.154
4	C	0.038
5	C	0.038
6	H	0.082
7	H	0.082
8	H	0.066
9	H	0.066

	x	y	z	Total
	0.337	3.279	0.000	3.297
CHELPG
AIM
ESP

	x	y	z
x	4.711	0.410	0.000
y	0.410	5.916	0.000
z	0.000	0.000	6.205

<r²>	89.317
(<r²>)^1/2	9.451

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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