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	hartrees
Energy at 0K	-304.032368
Energy at 298.15K	-304.038988
HF Energy	-304.032368
Nuclear repulsion energy	194.703613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3042	22.19
2	A'	3090	2960	52.03
3	A'	1503	1440	0.32
4	A'	1339	1283	0.23
5	A'	1240	1188	2.27
6	A'	1031	988	31.99
7	A'	973	932	14.92
8	A'	953	913	0.45
9	A'	864	827	0.22
10	A'	725	695	1.40
11	A'	421	404	4.21
12	A"	3158	3026	0.52
13	A"	3079	2949	19.78
14	A"	1488	1425	1.29
15	A"	1332	1276	1.80
16	A"	1221	1170	0.01
17	A"	1150	1101	0.09
18	A"	1049	1004	1.23
19	A"	774	741	47.05
20	A"	734	703	0.00
21	A"	128	122	3.62

Atom	x (Å)	y (Å)	z (Å)
O1	-0.557	-1.039	0.000
O2	0.138	-0.489	1.091
O3	0.138	-0.489	-1.091
C4	0.138	0.892	0.772
C5	0.138	0.892	-0.772
H6	1.046	1.316	1.209
H7	1.046	1.316	-1.209
H8	-0.751	1.393	1.174
H9	-0.751	1.393	-1.174

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4062	1.4062	2.1930	2.1930	3.0947	3.0947	2.7075	2.7075
O2	1.4062		2.1826	1.4172	2.3196	2.0233	3.0613	2.0830	3.0764
O3	1.4062	2.1826		2.3196	1.4172	3.0613	2.0233	3.0764	2.0830
C4	2.1930	1.4172	2.3196		1.5449	1.0931	2.2205	1.0969	2.1981
C5	2.1930	2.3196	1.4172	1.5449		2.2205	1.0931	2.1981	1.0969
H6	3.0947	2.0233	3.0613	1.0931	2.2205		2.4182	1.7997	2.9863
H7	3.0947	3.0613	2.0233	2.2205	1.0931	2.4182		2.9863	1.7997
H8	2.7075	2.0830	3.0764	1.0969	2.1981	1.7997	2.9863		2.3485
H9	2.7075	3.0764	2.0830	2.1981	1.0969	2.9863	1.7997	2.3485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.924	O1	O3	C5	101.924
O2	O1	O3	101.801	O2	C4	C5	103.001
O2	C4	H6	106.703	O2	C4	H8	111.252
O3	C5	C4	103.001	O3	C5	H7	106.703
O3	C5	H9	111.252	C4	C5	H7	113.544
C4	C5	H9	111.486	C5	C4	H6	113.544
C5	C4	H8	111.486	H6	C4	H8	110.527
H7	C5	H9	110.527

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

using model chemistry: B1B95/aug-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	-0.165
2	O	-0.346
3	O	-0.346
4	C	1.064
5	C	1.064
6	H	-0.306
7	H	-0.306
8	H	-0.330
9	H	-0.330

	x	y	z	Total
	0.306	3.394	0.000	3.408
CHELPG
AIM
ESP

	x	y	z
x	4.977	0.310	0.000
y	0.310	5.991	0.000
z	0.000	0.000	6.201

<r²>	85.788
(<r²>)^1/2	9.262

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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