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	hartrees
Energy at 0K	-228.857392
Energy at 298.15K	-228.863273
Nuclear repulsion energy	130.523184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3019	2900	0.00
2	A_g	1612	1548	0.00
3	A_g	1125	1080	0.00
4	A_g	889	854	0.00
5	A_u	1126	1081	0.00
6	B_1g	1347	1293	0.00
7	B_1g	1014	974	0.00
8	B_1u	3054	2933	174.84
9	B_1u	1182	1135	18.12
10	B_1u	173	166	13.73
11	B_2g	3050	2929	0.00
12	B_2g	1138	1092	0.00
13	B_2u	1461	1403	27.70
14	B_2u	953	915	96.14
15	B_3g	1057	1015	0.00
16	B_3u	3001	2882	221.80
17	B_3u	1572	1510	27.84
18	B_3u	1089	1046	243.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.981	0.000	0.000
C2	0.981	0.000	0.000
O3	0.000	1.038	0.000
O4	0.000	-1.038	0.000
H5	-1.608	0.000	0.904
H6	1.608	0.000	0.904
H7	-1.608	0.000	-0.904
H8	1.608	0.000	-0.904

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9629	1.4285	1.4285	1.1003	2.7431	1.1003	2.7431
C2	1.9629		1.4285	1.4285	2.7431	1.1003	2.7431	1.1003
O3	1.4285	1.4285		2.0759	2.1170	2.1170	2.1170	2.1170
O4	1.4285	1.4285	2.0759		2.1170	2.1170	2.1170	2.1170
H5	1.1003	2.7431	2.1170	2.1170		3.2165	1.8087	3.6901
H6	2.7431	1.1003	2.1170	2.1170	3.2165		3.6901	1.8087
H7	1.1003	2.7431	2.1170	2.1170	1.8087	3.6901		3.2165
H8	2.7431	1.1003	2.1170	2.1170	3.6901	1.8087	3.2165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.802	C1	O4	C2	86.802
O3	C1	O4	93.198	O3	C1	H5	113.053
O3	C1	H7	113.053	O3	C2	O4	93.198
O3	C2	H6	113.053	O3	C2	H8	113.053
O4	C1	H5	113.053	O4	C1	H7	113.053
O4	C2	H6	113.053	O4	C2	H8	113.053
H5	C1	H7	110.514	H6	C2	H8	110.514

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

using model chemistry: G3B3

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	-0.488
4	O	-0.488
5	H	0.144
6	H	0.144
7	H	0.144
8	H	0.144

<r²>	56.959
(<r²>)^1/2	7.547

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

using model chemistry: G3B3

States and conformations

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