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	hartrees
Energy at 0K	-302.370265
Energy at 298.15K	-302.376898
HF Energy	-302.370265
Nuclear repulsion energy	191.800360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3050	41.60
2	A'	3312	2980	53.75
3	A'	1674	1507	0.49
4	A'	1484	1336	0.24
5	A'	1331	1198	1.23
6	A'	1133	1020	38.82
7	A'	1025	923	2.10
8	A'	978	880	36.96
9	A'	940	846	0.72
10	A'	758	682	3.83
11	A'	349	314	5.94
12	A"	3371	3034	0.00
13	A"	3297	2967	34.19
14	A"	1660	1494	2.34
15	A"	1490	1341	13.40
16	A"	1359	1223	0.12
17	A"	1256	1130	0.01
18	A"	1123	1011	14.76
19	A"	965	868	4.86
20	A"	793	714	6.95
21	A"	84	76	2.95

Atom	x (Å)	y (Å)	z (Å)
O1	-0.491	-1.130	0.000
O2	0.123	-0.479	1.110
O3	0.123	-0.479	-1.110
C4	0.123	0.929	0.779
C5	0.123	0.929	-0.779
H6	1.003	1.368	1.215
H7	1.003	1.368	-1.215
H8	-0.760	1.407	1.173
H9	-0.760	1.407	-1.173

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4259	1.4259	2.2854	2.2854	3.1543	3.1543	2.8077	2.8077
O2	1.4259		2.2197	1.4458	2.3560	2.0484	3.0971	2.0830	3.0899
O3	1.4259	2.2197		2.3560	1.4458	3.0971	2.0484	3.0899	2.0830
C4	2.2854	1.4458	2.3560		1.5589	1.0759	2.2242	1.0785	2.1957
C5	2.2854	2.3560	1.4458	1.5589		2.2242	1.0759	2.1957	1.0785
H6	3.1543	2.0484	3.0971	1.0759	2.2242		2.4309	1.7640	2.9691
H7	3.1543	3.0971	2.0484	2.2242	1.0759	2.4309		2.9691	1.7640
H8	2.8077	2.0830	3.0899	1.0785	2.1957	1.7640	2.9691		2.3464
H9	2.8077	3.0899	2.0830	2.1957	1.0785	2.9691	1.7640	2.3464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	105.468	O1	O3	C5	105.468
O2	O1	O3	102.219	O2	C4	C5	103.209
O2	C4	H6	107.741	O2	C4	H8	110.367
O3	C5	C4	103.209	O3	C5	H7	107.741
O3	C5	H9	110.367	C4	C5	H7	113.908
C4	C5	H9	111.414	C5	C4	H6	113.908
C5	C4	H8	111.414	H6	C4	H8	109.933
H7	C5	H9	109.933

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

using model chemistry: HF/LANL2DZ

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	-0.047
2	O	-0.261
3	O	-0.261
4	C	-0.129
5	C	-0.129
6	H	0.214
7	H	0.214
8	H	0.201
9	H	0.201

	x	y	z	Total
	0.254	5.005	0.000	5.011
CHELPG
AIM
ESP

	x	y	z
x	3.437	0.530	0.000
y	0.530	4.591	0.000
z	0.000	0.000	5.150

<r²>	88.679
(<r²>)^1/2	9.417

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

using model chemistry: HF/LANL2DZ

States and conformations

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