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	hartrees
Energy at 0K	-226.892251
Energy at 298.15K	-226.897821
Nuclear repulsion energy	125.412038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3065	2970	0.00
2	A_g	1646	1595	0.00
3	A_g	1034	1002	0.00
4	A_g	831	805	0.00
5	A_u	1091	1057	0.00
6	B_1g	1304	1264	0.00
7	B_1g	952	923	0.00
8	B_1u	3119	3023	113.59
9	B_1u	1141	1106	17.44
10	B_1u	162	157	25.81
11	B_2g	3112	3016	0.00
12	B_2g	1106	1072	0.00
13	B_2u	1409	1366	3.02
14	B_2u	810	785	34.87
15	B_3g	1016	985	0.00
16	B_3u	3052	2958	108.56
17	B_3u	1607	1558	21.71
18	B_3u	966	936	129.91

Atom	x (Å)	y (Å)	z (Å)
C1	-1.041	0.000	0.000
C2	1.041	0.000	0.000
O3	0.000	1.080	0.000
O4	0.000	-1.080	0.000
H5	-1.648	0.000	0.911
H6	1.648	0.000	0.911
H7	-1.648	0.000	-0.911
H8	1.648	0.000	-0.911

	C1	C2	O3	O4	H5	H6	H7	H8
C1		2.0814	1.5001	1.5001	1.0947	2.8391	1.0947	2.8391
C2	2.0814		1.5001	1.5001	2.8391	1.0947	2.8391	1.0947
O3	1.5001	1.5001		2.1608	2.1711	2.1711	2.1711	2.1711
O4	1.5001	1.5001	2.1608		2.1711	2.1711	2.1711	2.1711
H5	1.0947	2.8391	2.1711	2.1711		3.2967	1.8212	3.7663
H6	2.8391	1.0947	2.1711	2.1711	3.2967		3.7663	1.8212
H7	1.0947	2.8391	2.1711	2.1711	1.8212	3.7663		3.2967
H8	2.8391	1.0947	2.1711	2.1711	3.7663	1.8212	3.2967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	87.855	C1	O4	C2	87.855
O3	C1	O4	92.145	O3	C1	H5	112.648
O3	C1	H7	112.648	O3	C2	O4	92.145
O3	C2	H6	112.648	O3	C2	H8	112.648
O4	C1	H5	112.648	O4	C1	H7	112.648
O4	C2	H6	112.648	O4	C2	H8	112.648
H5	C1	H7	112.571	H6	C2	H8	112.571

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

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

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