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	hartrees
Energy at 0K	-304.088363
Energy at 298.15K	-304.094919
HF Energy	-304.088363
Nuclear repulsion energy	193.765340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3030	22.88
2	A'	3062	2953	49.49
3	A'	1515	1461	0.29
4	A'	1346	1298	0.00
5	A'	1246	1201	0.73
6	A'	1003	967	31.89
7	A'	951	917	15.08
8	A'	931	897	1.15
9	A'	867	837	0.32
10	A'	716	690	1.67
11	A'	417	402	4.84
12	A"	3126	3014	0.64
13	A"	3052	2944	22.62
14	A"	1499	1445	1.19
15	A"	1348	1300	2.27
16	A"	1221	1177	0.00
17	A"	1158	1117	0.01
18	A"	1030	993	1.23
19	A"	749	722	33.42
20	A"	709	683	17.79
21	A"	118	114	4.76

Atom	x (Å)	y (Å)	z (Å)
O1	-0.549	-1.051	0.000
O2	0.136	-0.487	1.100
O3	0.136	-0.487	-1.100
C4	0.136	0.896	0.775
C5	0.136	0.896	-0.775
H6	1.039	1.324	1.211
H7	1.039	1.324	-1.211
H8	-0.750	1.400	1.171
H9	-0.750	1.400	-1.171

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4141	1.4141	2.2050	2.2050	3.1032	3.1032	2.7242	2.7242
O2	1.4141		2.2008	1.4203	2.3303	2.0261	3.0718	2.0861	3.0833
O3	1.4141	2.2008		2.3303	1.4203	3.0718	2.0261	3.0833	2.0861
C4	2.2050	1.4203	2.3303		1.5508	1.0897	2.2235	1.0939	2.1975
C5	2.2050	2.3303	1.4203	1.5508		2.2235	1.0897	2.1975	1.0939
H6	3.1032	2.0261	3.0718	1.0897	2.2235		2.4223	1.7908	2.9800
H7	3.1032	3.0718	2.0261	2.2235	1.0897	2.4223		2.9800	1.7908
H8	2.7242	2.0861	3.0833	1.0939	2.1975	1.7908	2.9800		2.3422
H9	2.7242	3.0833	2.0861	2.1975	1.0939	2.9800	1.7908	2.3422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.144	O1	O3	C5	102.144
O2	O1	O3	102.185	O2	C4	C5	103.229
O2	C4	H6	106.910	O2	C4	H8	111.482
O3	C5	C4	103.229	O3	C5	H7	106.910
O3	C5	H9	111.482	C4	C5	H7	113.572
C4	C5	H9	111.207	C5	C4	H6	113.572
C5	C4	H8	111.207	H6	C4	H8	110.187
H7	C5	H9	110.187

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

using model chemistry: B3PW91/TZVP

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	-0.031
2	O	-0.137
3	O	-0.137
4	C	-0.114
5	C	-0.114
6	H	0.140
7	H	0.140
8	H	0.127
9	H	0.127

	x	y	z	Total
	0.333	3.622	0.000	3.637
CHELPG
AIM
ESP

	x	y	z
x	4.495	0.327	0.000
y	0.327	5.417	0.000
z	0.000	0.000	5.673

<r²>	86.454
(<r²>)^1/2	9.298

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

using model chemistry: B3PW91/TZVP

States and conformations

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