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	hartrees
Energy at 0K	-303.998928
Energy at 298.15K	-304.005477
HF Energy	-303.998928
Nuclear repulsion energy	193.627088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3035	24.69
2	A'	3056	2949	48.96
3	A'	1488	1436	0.14
4	A'	1327	1281	0.15
5	A'	1231	1188	1.54
6	A'	1018	982	34.82
7	A'	953	920	11.45
8	A'	928	895	1.72
9	A'	858	828	0.34
10	A'	721	696	1.67
11	A'	414	400	4.38
12	A"	3129	3019	0.58
13	A"	3045	2938	27.58
14	A"	1470	1419	0.40
15	A"	1328	1282	1.53
16	A"	1208	1166	0.00
17	A"	1144	1104	0.03
18	A"	1039	1003	1.40
19	A"	754	728	27.00
20	A"	699	675	21.23
21	A"	120	116	4.74

Atom	x (Å)	y (Å)	z (Å)
O1	-0.549	-1.049	0.000
O2	0.136	-0.488	1.101
O3	0.136	-0.488	-1.101
C4	0.136	0.895	0.776
C5	0.136	0.895	-0.776
H6	1.047	1.322	1.216
H7	1.047	1.322	-1.216
H8	-0.756	1.408	1.175
H9	-0.756	1.408	-1.175

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4134	1.4134	2.2025	2.2025	3.1066	3.1066	2.7313	2.7313
O2	1.4134		2.2028	1.4200	2.3317	2.0294	3.0785	2.0959	3.0933
O3	1.4134	2.2028		2.3317	1.4200	3.0785	2.0294	3.0933	2.0959
C4	2.2025	1.4200	2.3317		1.5527	1.0985	2.2325	1.1033	2.2058
C5	2.2025	2.3317	1.4200	1.5527		2.2325	1.0985	2.2058	1.1033
H6	3.1066	2.0294	3.0785	1.0985	2.2325		2.4327	1.8056	2.9961
H7	3.1066	3.0785	2.0294	2.2325	1.0985	2.4327		2.9961	1.8056
H8	2.7313	2.0959	3.0933	1.1033	2.2058	1.8056	2.9961		2.3498
H9	2.7313	3.0933	2.0959	2.2058	1.1033	2.9961	1.8056	2.3498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.038	O1	O3	C5	102.038
O2	O1	O3	102.386	O2	C4	C5	103.232
O2	C4	H6	106.681	O2	C4	H8	111.712
O3	C5	C4	103.232	O3	C5	H7	106.681
O3	C5	H9	111.712	C4	C5	H7	113.612
C4	C5	H9	111.175	C5	C4	H6	113.612
C5	C4	H8	111.175	H6	C4	H8	110.179
H7	C5	H9	110.179

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

using model chemistry: B3PW91/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	-0.063
2	O	-0.185
3	O	-0.185
4	C	0.101
5	C	0.101
6	H	0.064
7	H	0.064
8	H	0.052
9	H	0.052

	x	y	z	Total
	0.333	3.322	0.000	3.338
CHELPG
AIM
ESP

	x	y	z
x	4.020	0.361	0.000
y	0.361	4.898	0.000
z	0.000	0.000	5.210

<r²>	86.318
(<r²>)^1/2	9.291

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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