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	hartrees
Energy at 0K	-227.727698
Energy at 298.15K	-227.733273
Nuclear repulsion energy	126.304903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3058	2951	0.00
2	A_g	1630	1573	0.00
3	A_g	1046	1009	0.00
4	A_g	839	809	0.00
5	A_u	1075	1037	0.00
6	B_1g	1289	1243	0.00
7	B_1g	940	907	0.00
8	B_1u	3110	3001	133.22
9	B_1u	1123	1083	11.58
10	B_1u	170	164	22.89
11	B_2g	3103	2994	0.00
12	B_2g	1091	1053	0.00
13	B_2u	1402	1352	2.30
14	B_2u	823	794	43.90
15	B_3g	985	950	0.00
16	B_3u	3041	2934	145.62
17	B_3u	1586	1530	21.21
18	B_3u	976	942	157.92

Atom	x (Å)	y (Å)	z (Å)
C1	-1.031	0.000	0.000
C2	1.031	0.000	0.000
O3	0.000	1.072	0.000
O4	0.000	-1.072	0.000
H5	-1.641	0.000	0.908
H6	1.641	0.000	0.908
H7	-1.641	0.000	-0.908
H8	1.641	0.000	-0.908

	C1	C2	O3	O4	H5	H6	H7	H8
C1		2.0627	1.4877	1.4877	1.0934	2.8224	1.0934	2.8224
C2	2.0627		1.4877	1.4877	2.8224	1.0934	2.8224	1.0934
O3	1.4877	1.4877		2.1443	2.1603	2.1603	2.1603	2.1603
O4	1.4877	1.4877	2.1443		2.1603	2.1603	2.1603	2.1603
H5	1.0934	2.8224	2.1603	2.1603		3.2824	1.8151	3.7508
H6	2.8224	1.0934	2.1603	2.1603	3.2824		3.7508	1.8151
H7	1.0934	2.8224	2.1603	2.1603	1.8151	3.7508		3.2824
H8	2.8224	1.0934	2.1603	2.1603	3.7508	1.8151	3.2824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	87.776	C1	O4	C2	87.776
O3	C1	O4	92.224	O3	C1	H5	112.748
O3	C1	H7	112.748	O3	C2	O4	92.224
O3	C2	H6	112.748	O3	C2	H8	112.748
O4	C1	H5	112.748	O4	C1	H7	112.748
O4	C2	H6	112.748	O4	C2	H8	112.748
H5	C1	H7	112.196	H6	C2	H8	112.196

All results from a given calculation for C₂H₄O₂ (1,3-dioxetane)

using model chemistry: B3LYP/3-21G

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	C	0.075
2	C	0.075
3	O	-0.485
4	O	-0.485
5	H	0.205
6	H	0.205
7	H	0.205
8	H	0.205

<r²>	59.772
(<r²>)^1/2	7.731

All results from a given calculation for C2H4O2 (1,3-dioxetane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₂H₄O₂ (1,3-dioxetane)