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	hartrees
Energy at 0K	-226.864840
Energy at 298.15K	-226.870395
Nuclear repulsion energy	125.374424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3119	2967	0.00
2	A_g	1672	1591	0.00
3	A_g	1040	990	0.00
4	A_g	809	770	0.00
5	A_u	1104	1050	0.00
6	B_1g	1326	1261	0.00
7	B_1g	953	907	0.00
8	B_1u	3185	3030	112.92
9	B_1u	1152	1096	16.24
10	B_1u	156	149	25.47
11	B_2g	3177	3022	0.00
12	B_2g	1118	1063	0.00
13	B_2u	1429	1359	2.85
14	B_2u	804	765	36.82
15	B_3g	1026	976	0.00
16	B_3u	3108	2956	110.49
17	B_3u	1632	1553	23.24
18	B_3u	967	920	141.30

Atom	x (Å)	y (Å)	z (Å)
C1	-1.038	0.000	0.000
C2	1.038	0.000	0.000
O3	0.000	1.085	0.000
O4	0.000	-1.085	0.000
H5	-1.644	0.000	0.907
H6	1.644	0.000	0.907
H7	-1.644	0.000	-0.907
H8	1.644	0.000	-0.907

	C1	C2	O3	O4	H5	H6	H7	H8
C1		2.0761	1.5017	1.5017	1.0907	2.8309	1.0907	2.8309
C2	2.0761		1.5017	1.5017	2.8309	1.0907	2.8309	1.0907
O3	1.5017	1.5017		2.1703	2.1684	2.1684	2.1684	2.1684
O4	1.5017	1.5017	2.1703		2.1684	2.1684	2.1684	2.1684
H5	1.0907	2.8309	2.1684	2.1684		3.2873	1.8143	3.7547
H6	2.8309	1.0907	2.1684	2.1684	3.2873		3.7547	1.8143
H7	1.0907	2.8309	2.1684	2.1684	1.8143	3.7547		3.2873
H8	2.8309	1.0907	2.1684	2.1684	3.7547	1.8143	3.2873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	87.457	C1	O4	C2	87.457
O3	C1	O4	92.543	O3	C1	H5	112.569
O3	C1	H7	112.569	O3	C2	O4	92.543
O3	C2	H6	112.569	O3	C2	H8	112.569
O4	C1	H5	112.569	O4	C1	H7	112.569
O4	C2	H6	112.569	O4	C2	H8	112.569
H5	C1	H7	112.548	H6	C2	H8	112.548

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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