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	hartrees
Energy at 0K	-304.089482
Energy at 298.15K	-304.096147
HF Energy	-304.089482
Nuclear repulsion energy	195.067641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3022	17.57
2	A'	3085	2947	39.69
3	A'	1527	1458	0.15
4	A'	1359	1298	0.02
5	A'	1259	1203	2.38
6	A'	1065	1018	32.61
7	A'	998	953	20.71
8	A'	964	921	1.51
9	A'	865	826	0.34
10	A'	743	710	1.55
11	A'	424	405	4.05
12	A"	3148	3006	0.33
13	A"	3077	2939	17.38
14	A"	1510	1443	0.86
15	A"	1366	1304	1.92
16	A"	1247	1191	0.01
17	A"	1168	1115	0.07
18	A"	1078	1030	2.95
19	A"	869	830	31.86
20	A"	754	720	6.91
21	A"	112	107	3.33

Atom	x (Å)	y (Å)	z (Å)
O1	-0.544	-1.049	0.000
O2	0.135	-0.486	1.091
O3	0.135	-0.486	-1.091
C4	0.135	0.895	0.774
C5	0.135	0.895	-0.774
H6	1.035	1.324	1.207
H7	1.035	1.324	-1.207
H8	-0.752	1.390	1.170
H9	-0.752	1.390	-1.170

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4033	1.4033	2.1998	2.1998	3.0955	3.0955	2.7127	2.7127
O2	1.4033		2.1815	1.4166	2.3199	2.0241	3.0602	2.0763	3.0684
O3	1.4033	2.1815		2.3199	1.4166	3.0602	2.0241	3.0684	2.0763
C4	2.1998	1.4166	2.3199		1.5471	1.0869	2.2175	1.0906	2.1930
C5	2.1998	2.3199	1.4166	1.5471		2.2175	1.0869	2.1930	1.0906
H6	3.0955	2.0241	3.0602	1.0869	2.2175		2.4147	1.7886	2.9747
H7	3.0955	3.0602	2.0241	2.2175	1.0869	2.4147		2.9747	1.7886
H8	2.7127	2.0763	3.0684	1.0906	2.1930	1.7886	2.9747		2.3398
H9	2.7127	3.0684	2.0763	2.1930	1.0906	2.9747	1.7886	2.3398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.540	O1	O3	C5	102.540
O2	O1	O3	102.027	O2	C4	C5	102.938
O2	C4	H6	107.170	O2	C4	H8	111.152
O3	C5	C4	102.938	O3	C5	H7	107.170
O3	C5	H9	111.152	C4	C5	H7	113.521
C4	C5	H9	111.310	C5	C4	H6	113.521
C5	C4	H8	111.310	H6	C4	H8	110.450
H7	C5	H9	110.450

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

using model chemistry: M06-2X/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	-0.043
2	O	-0.154
3	O	-0.154
4	C	-0.033
5	C	-0.033
6	H	0.110
7	H	0.110
8	H	0.099
9	H	0.099

	x	y	z	Total
	0.296	3.444	0.000	3.457
CHELPG
AIM
ESP

	x	y	z
x	4.381	0.364	0.000
y	0.364	5.334	0.000
z	0.000	0.000	5.602

<r²>	85.582
(<r²>)^1/2	9.251

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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