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	hartrees
Energy at 0K	-304.054809
Energy at 298.15K	-304.061039
HF Energy	-304.054809
Nuclear repulsion energy	189.379830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3032	3036	33.79
2	A'	2948	2953	61.26
3	A'	1437	1439	0.18
4	A'	1271	1273	0.43
5	A'	1179	1181	1.45
6	A'	919	920	26.64
7	A'	888	889	8.48
8	A'	832	833	0.55
9	A'	814	816	0.96
10	A'	657	658	1.35
11	A'	394	394	4.01
12	A"	3015	3020	1.03
13	A"	2936	2941	31.98
14	A"	1423	1425	0.00
15	A"	1282	1284	1.12
16	A"	1160	1161	0.00
17	A"	1102	1104	0.02
18	A"	957	959	1.14
19	A"	708	709	16.57
20	A"	506	506	41.74
21	A"	108	108	6.63

Atom	x (Å)	y (Å)	z (Å)
O1	-0.552	-1.073	0.000
O2	0.137	-0.490	1.124
O3	0.137	-0.490	-1.124
C4	0.137	0.908	0.787
C5	0.137	0.908	-0.787
H6	1.051	1.340	1.231
H7	1.051	1.340	-1.231
H8	-0.761	1.427	1.183
H9	-0.761	1.427	-1.183

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4416	1.4416	2.2395	2.2395	3.1479	3.1479	2.7734	2.7734
O2	1.4416		2.2488	1.4378	2.3678	2.0489	3.1201	2.1179	3.1312
O3	1.4416	2.2488		2.3678	1.4378	3.1201	2.0489	3.1312	2.1179
C4	2.2395	1.4378	2.3678		1.5738	1.1050	2.2574	1.1105	2.2261
C5	2.2395	2.3678	1.4378	1.5738		2.2574	1.1050	2.2261	1.1105
H6	3.1479	2.0489	3.1201	1.1050	2.2574		2.4622	1.8154	3.0198
H7	3.1479	3.1201	2.0489	2.2574	1.1050	2.4622		3.0198	1.8154
H8	2.7734	2.1179	3.1312	1.1105	2.2261	1.8154	3.0198		2.3652
H9	2.7734	3.1312	2.1179	2.2261	1.1105	3.0198	1.8154	2.3652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.115	O1	O3	C5	102.115
O2	O1	O3	102.520	O2	C4	C5	103.577
O2	C4	H6	106.638	O2	C4	H8	111.779
O3	C5	C4	103.577	O3	C5	H7	106.638
O3	C5	H9	111.779	C4	C5	H7	113.703
C4	C5	H9	110.877	C5	C4	H6	113.703
C5	C4	H8	110.877	H6	C4	H8	110.059
H7	C5	H9	110.059

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

using model chemistry: BLYP/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	-0.068
2	O	-0.164
3	O	-0.164
4	C	0.157
5	C	0.157
6	H	0.026
7	H	0.026
8	H	0.015
9	H	0.015

	x	y	z	Total
	0.349	3.111	0.000	3.131
CHELPG
AIM
ESP

	x	y	z
x	4.251	0.413	0.000
y	0.413	5.293	0.000
z	0.000	0.000	5.604

<r²>	89.378
(<r²>)^1/2	9.454

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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