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	hartrees
Energy at 0K	-227.603882
Energy at 298.15K	-227.609726
Nuclear repulsion energy	129.339386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3299	2978	0.00
2	A_g	1727	1560	0.00
3	A_g	1146	1035	0.00
4	A_g	948	856	0.00
5	A_u	1206	1089	0.00
6	B_1g	1448	1307	0.00
7	B_1g	1015	917	0.00
8	B_1u	3377	3049	90.53
9	B_1u	1255	1134	34.36
10	B_1u	227	205	43.59
11	B_2g	3369	3042	0.00
12	B_2g	1190	1075	0.00
13	B_2u	1540	1391	12.56
14	B_2u	939	847	115.58
15	B_3g	1175	1061	0.00
16	B_3u	3287	2968	97.06
17	B_3u	1698	1533	10.65
18	B_3u	1095	989	247.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.020	0.000	0.000
C2	1.020	0.000	0.000
O3	0.000	1.032	0.000
O4	0.000	-1.032	0.000
H5	-1.616	0.000	0.895
H6	1.616	0.000	0.895
H7	-1.616	0.000	-0.895
H8	1.616	0.000	-0.895

	C1	C2	O3	O4	H5	H6	H7	H8
C1		2.0406	1.4514	1.4514	1.0745	2.7836	1.0745	2.7836
C2	2.0406		1.4514	1.4514	2.7836	1.0745	2.7836	1.0745
O3	1.4514	1.4514		2.0644	2.1157	2.1157	2.1157	2.1157
O4	1.4514	1.4514	2.0644		2.1157	2.1157	2.1157	2.1157
H5	1.0745	2.7836	2.1157	2.1157		3.2313	1.7890	3.6935
H6	2.7836	1.0745	2.1157	2.1157	3.2313		3.6935	1.7890
H7	1.0745	2.7836	2.1157	2.1157	1.7890	3.6935		3.2313
H8	2.7836	1.0745	2.1157	2.1157	3.6935	1.7890	3.2313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	89.335	C1	O4	C2	89.335
O3	C1	O4	90.665	O3	C1	H5	112.923
O3	C1	H7	112.923	O3	C2	O4	90.665
O3	C2	H6	112.923	O3	C2	H8	112.923
O4	C1	H5	112.923	O4	C1	H7	112.923
O4	C2	H6	112.923	O4	C2	H8	112.923
H5	C1	H7	112.708	H6	C2	H8	112.708

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

using model chemistry: HF/6-31G

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	0.322
2	C	0.322
3	O	-0.694
4	O	-0.694
5	H	0.186
6	H	0.186
7	H	0.186
8	H	0.186

<r²>	58.034
(<r²>)^1/2	7.618

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

using model chemistry: HF/6-31G

States and conformations

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