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	hartrees
Energy at 0K	-226.884997
Energy at 298.15K	-226.890615
Nuclear repulsion energy	125.769254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3080	2946	0.00
2	A_g	1651	1580	0.00
3	A_g	1054	1009	0.00
4	A_g	844	808	0.00
5	A_u	1103	1055	0.00
6	B_1g	1318	1261	0.00
7	B_1g	982	939	0.00
8	B_1u	3136	2999	106.65
9	B_1u	1148	1098	19.39
10	B_1u	177	169	26.37
11	B_2g	3128	2992	0.00
12	B_2g	1110	1062	0.00
13	B_2u	1419	1357	2.52
14	B_2u	833	797	35.52
15	B_3g	1041	996	0.00
16	B_3u	3068	2934	99.28
17	B_3u	1613	1543	17.62
18	B_3u	984	942	129.63

Atom	x (Å)	y (Å)	z (Å)
C1	-1.038	0.000	0.000
C2	1.038	0.000	0.000
O3	0.000	1.077	0.000
O4	0.000	-1.077	0.000
H5	-1.645	0.000	0.910
H6	1.645	0.000	0.910
H7	-1.645	0.000	-0.910
H8	1.645	0.000	-0.910

	C1	C2	O3	O4	H5	H6	H7	H8
C1		2.0753	1.4952	1.4952	1.0940	2.8331	1.0940	2.8331
C2	2.0753		1.4952	1.4952	2.8331	1.0940	2.8331	1.0940
O3	1.4952	1.4952		2.1531	2.1666	2.1666	2.1666	2.1666
O4	1.4952	1.4952	2.1531		2.1666	2.1666	2.1666	2.1666
H5	1.0940	2.8331	2.1666	2.1666		3.2910	1.8192	3.7603
H6	2.8331	1.0940	2.1666	2.1666	3.2910		3.7603	1.8192
H7	1.0940	2.8331	2.1666	2.1666	1.8192	3.7603		3.2910
H8	2.8331	1.0940	2.1666	2.1666	3.7603	1.8192	3.2910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	87.891	C1	O4	C2	87.891
O3	C1	O4	92.109	O3	C1	H5	112.679
O3	C1	H7	112.679	O3	C2	O4	92.109
O3	C2	H6	112.679	O3	C2	H8	112.679
O4	C1	H5	112.679	O4	C1	H7	112.679
O4	C2	H6	112.679	O4	C2	H8	112.679
H5	C1	H7	112.495	H6	C2	H8	112.495

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

using model chemistry: CCD/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: CCD/3-21G*

States and conformations

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