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	hartrees
Energy at 0K	-226.453738
Energy at 298.15K	-226.459594
Nuclear repulsion energy	128.552773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3286	2976	0.00
2	A_g	1751	1586	0.00
3	A_g	1153	1045	0.00
4	A_g	945	856	0.00
5	A_u	1199	1086	0.00
6	B_1g	1423	1289	0.00
7	B_1g	1029	932	0.00
8	B_1u	3352	3036	102.17
9	B_1u	1240	1123	32.21
10	B_1u	233	211	36.23
11	B_2g	3343	3028	0.00
12	B_2g	1181	1070	0.00
13	B_2u	1539	1394	8.41
14	B_2u	935	847	76.51
15	B_3g	1164	1054	0.00
16	B_3u	3272	2963	112.07
17	B_3u	1710	1549	21.30
18	B_3u	1097	993	212.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.024	0.000	0.000
C2	1.024	0.000	0.000
O3	0.000	1.043	0.000
O4	0.000	-1.043	0.000
H5	-1.619	0.000	0.895
H6	1.619	0.000	0.895
H7	-1.619	0.000	-0.895
H8	1.619	0.000	-0.895

	C1	C2	O3	O4	H5	H6	H7	H8
C1		2.0479	1.4618	1.4618	1.0750	2.7903	1.0750	2.7903
C2	2.0479		1.4618	1.4618	2.7903	1.0750	2.7903	1.0750
O3	1.4618	1.4618		2.0866	2.1238	2.1238	2.1238	2.1238
O4	1.4618	1.4618	2.0866		2.1238	2.1238	2.1238	2.1238
H5	1.0750	2.7903	2.1238	2.1238		3.2375	1.7909	3.6998
H6	2.7903	1.0750	2.1238	2.1238	3.2375		3.6998	1.7909
H7	1.0750	2.7903	2.1238	2.1238	1.7909	3.6998		3.2375
H8	2.7903	1.0750	2.1238	2.1238	3.6998	1.7909	3.2375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	88.928	C1	O4	C2	88.928
O3	C1	O4	91.072	O3	C1	H5	112.804
O3	C1	H7	112.804	O3	C2	O4	91.072
O3	C2	H6	112.804	O3	C2	H8	112.804
O4	C1	H5	112.804	O4	C1	H7	112.804
O4	C2	H6	112.804	O4	C2	H8	112.804
H5	C1	H7	112.810	H6	C2	H8	112.810

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

using model chemistry: HF/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	0.200
2	C	0.200
3	O	-0.641
4	O	-0.641
5	H	0.221
6	H	0.221
7	H	0.221
8	H	0.221

<r²>	58.336
(<r²>)^1/2	7.638

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

using model chemistry: HF/3-21G

States and conformations

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