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	hartrees
Energy at 0K	-44.527842
Energy at 298.15K	-44.533685
Nuclear repulsion energy	72.244807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	2961	0.00
2	A_g	1690	1542	0.00
3	A_g	1151	1050	0.00
4	A_g	948	865	0.00
5	A_u	1198	1093	0.00
6	B_1g	1438	1312	0.00
7	B_1g	1042	950	0.00
8	B_1u	3333	3041	105.34
9	B_1u	1244	1135	32.53
10	B_1u	207	189	44.41
11	B_2g	3325	3034	0.00
12	B_2g	1173	1070	0.00
13	B_2u	1535	1400	26.77
14	B_2u	970	885	138.52
15	B_3g	1170	1068	0.00
16	B_3u	3234	2951	147.01
17	B_3u	1660	1514	5.88
18	B_3u	1116	1019	263.74

Atom	x (Å)	y (Å)	z (Å)
C1	-1.022	0.000	0.000
C2	1.022	0.000	0.000
O3	0.000	1.037	0.000
O4	0.000	-1.037	0.000
H5	-1.621	0.000	0.899
H6	1.621	0.000	0.899
H7	-1.621	0.000	-0.899
H8	1.621	0.000	-0.899

	C1	C2	O3	O4	H5	H6	H7	H8
C1		2.0443	1.4561	1.4561	1.0800	2.7920	1.0800	2.7920
C2	2.0443		1.4561	1.4561	2.7920	1.0800	2.7920	1.0800
O3	1.4561	1.4561		2.0742	2.1240	2.1240	2.1240	2.1240
O4	1.4561	1.4561	2.0742		2.1240	2.1240	2.1240	2.1240
H5	1.0800	2.7920	2.1240	2.1240		3.2425	1.7972	3.7073
H6	2.7920	1.0800	2.1240	2.1240	3.2425		3.7073	1.7972
H7	1.0800	2.7920	2.1240	2.1240	1.7972	3.7073		3.2425
H8	2.7920	1.0800	2.1240	2.1240	3.7073	1.7972	3.2425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	89.167	C1	O4	C2	89.167
O3	C1	O4	90.833	O3	C1	H5	112.917
O3	C1	H7	112.917	O3	C2	O4	90.833
O3	C2	H6	112.917	O3	C2	H8	112.917
O4	C1	H5	112.917	O4	C1	H7	112.917
O4	C2	H6	112.917	O4	C2	H8	112.917
H5	C1	H7	112.614	H6	C2	H8	112.614

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

using model chemistry: HF/CEP-121G

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	0.140
2	C	0.140
3	O	-0.439
4	O	-0.439
5	H	0.149
6	H	0.149
7	H	0.149
8	H	0.149

<r²>	49.922
(<r²>)^1/2	7.066

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

using model chemistry: HF/CEP-121G

States and conformations

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