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	hartrees
Energy at 0K	-304.112914
Energy at 298.15K	-304.119413
HF Energy	-304.112914
Nuclear repulsion energy	192.491259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3032	29.27
2	A'	3043	2951	51.68
3	A'	1487	1442	0.12
4	A'	1325	1285	0.29
5	A'	1225	1188	1.61
6	A'	997	967	32.66
7	A'	938	910	12.43
8	A'	906	879	2.34
9	A'	856	830	0.58
10	A'	709	687	1.78
11	A'	404	392	4.15
12	A"	3109	3015	0.77
13	A"	3030	2939	28.57
14	A"	1472	1428	0.14
15	A"	1330	1290	1.27
16	A"	1207	1171	0.00
17	A"	1144	1110	0.02
18	A"	1019	988	1.81
19	A"	749	726	24.77
20	A"	681	660	20.71
21	A"	116	112	4.59

Atom	x (Å)	y (Å)	z (Å)
O1	-0.545	-1.061	0.000
O2	0.135	-0.487	1.108
O3	0.135	-0.487	-1.108
C4	0.135	0.900	0.779
C5	0.135	0.900	-0.779
H6	1.045	1.330	1.220
H7	1.045	1.330	-1.220
H8	-0.758	1.412	1.177
H9	-0.758	1.412	-1.177

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4216	1.4216	2.2173	2.2173	3.1200	3.1200	2.7475	2.7475
O2	1.4216		2.2169	1.4255	2.3427	2.0351	3.0907	2.1000	3.1028
O3	1.4216	2.2169		2.3427	1.4255	3.0907	2.0351	3.1028	2.1000
C4	2.2173	1.4255	2.3427		1.5590	1.0988	2.2388	1.1036	2.2106
C5	2.2173	2.3427	1.4255	1.5590		2.2388	1.0988	2.2106	1.1036
H6	3.1200	2.0351	3.0907	1.0988	2.2388		2.4407	1.8056	3.0007
H7	3.1200	3.0907	2.0351	2.2388	1.0988	2.4407		3.0007	1.8056
H8	2.7475	2.1000	3.1028	1.1036	2.2106	1.8056	3.0007		2.3534
H9	2.7475	3.1028	2.1000	2.2106	1.1036	3.0007	1.8056	2.3534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.303	O1	O3	C5	102.303
O2	O1	O3	102.474	O2	C4	C5	103.342
O2	C4	H6	106.736	O2	C4	H8	111.637
O3	C5	C4	103.342	O3	C5	H7	106.736
O3	C5	H9	111.637	C4	C5	H7	113.654
C4	C5	H9	111.095	C5	C4	H6	113.654
C5	C4	H8	111.095	H6	C4	H8	110.138
H7	C5	H9	110.138

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

using model chemistry: B3LYPultrafine/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	-0.064
2	O	-0.183
3	O	-0.183
4	C	0.147
5	C	0.147
6	H	0.040
7	H	0.040
8	H	0.028
9	H	0.028

	x	y	z	Total
	0.330	3.292	0.000	3.309
CHELPG
AIM
ESP

	x	y	z
x	4.058	0.377	0.000
y	0.377	4.962	0.000
z	0.000	0.000	5.273

<r²>	87.200
(<r²>)^1/2	9.338

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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