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	hartrees
Energy at 0K	-303.795532
Energy at 298.15K	-303.801852
HF Energy	-303.795532
Nuclear repulsion energy	191.254555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3037	25.50
2	A'	2964	2947	56.12
3	A'	1429	1421	0.15
4	A'	1268	1260	0.24
5	A'	1184	1177	1.37
6	A'	956	950	30.41
7	A'	912	907	5.54
8	A'	850	845	0.66
9	A'	826	821	0.71
10	A'	677	673	1.23
11	A'	411	409	4.35
12	A"	3040	3022	0.64
13	A"	2952	2935	29.08
14	A"	1413	1405	0.22
15	A"	1274	1266	1.53
16	A"	1156	1150	0.00
17	A"	1101	1095	0.04
18	A"	991	985	0.69
19	A"	718	714	16.09
20	A"	525	522	46.49
21	A"	116	115	6.87

Atom	x (Å)	y (Å)	z (Å)
O1	-0.558	-1.055	0.000
O2	0.138	-0.491	1.114
O3	0.138	-0.491	-1.114
C4	0.138	0.899	0.782
C5	0.138	0.899	-0.782
H6	1.056	1.329	1.225
H7	1.056	1.329	-1.225
H8	-0.759	1.421	1.179
H9	-0.759	1.421	-1.179

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4297	1.4297	2.2169	2.2169	3.1284	3.1284	2.7494	2.7494
O2	1.4297		2.2285	1.4294	2.3514	2.0411	3.1028	2.1131	3.1175
O3	1.4297	2.2285		2.3514	1.4294	3.1028	2.0411	3.1175	2.1131
C4	2.2169	1.4294	2.3514		1.5643	1.1057	2.2486	1.1112	2.2187
C5	2.2169	2.3514	1.4294	1.5643		2.2486	1.1057	2.2187	1.1112
H6	3.1284	2.0411	3.1028	1.1057	2.2486		2.4509	1.8177	3.0136
H7	3.1284	3.1028	2.0411	2.2486	1.1057	2.4509		3.0136	1.8177
H8	2.7494	2.1131	3.1175	1.1112	2.2187	1.8177	3.0136		2.3574
H9	2.7494	3.1175	2.1131	2.2187	1.1112	3.0136	1.8177	2.3574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.682	O1	O3	C5	101.682
O2	O1	O3	102.407	O2	C4	C5	103.435
O2	C4	H6	106.545	O2	C4	H8	111.947
O3	C5	C4	103.435	O3	C5	H7	106.545
O3	C5	H9	111.947	C4	C5	H7	113.635
C4	C5	H9	110.909	C5	C4	H6	113.635
C5	C4	H8	110.909	H6	C4	H8	110.152
H7	C5	H9	110.152

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

using model chemistry: PBEPBE/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	-0.066
2	O	-0.161
3	O	-0.161
4	C	0.103
5	C	0.103
6	H	0.051
7	H	0.051
8	H	0.039
9	H	0.039

	x	y	z	Total
	0.356	3.085	0.000	3.105
CHELPG
AIM
ESP

	x	y	z
x	4.228	0.381	0.000
y	0.381	5.214	0.000
z	0.000	0.000	5.514

<r²>	87.957
(<r²>)^1/2	9.379

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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