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	hartrees
Energy at 0K	-229.037653
Energy at 298.15K	-229.043313
Nuclear repulsion energy	129.999571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3011	2922	0.00
2	A_g	1557	1511	0.00
3	A_g	1102	1069	0.00
4	A_g	877	851	0.00
5	A_u	1111	1078	0.00
6	B_1g	1329	1289	0.00
7	B_1g	985	956	0.00
8	B_1u	3057	2966	114.94
9	B_1u	1155	1120	14.39
10	B_1u	158	153	14.87
11	B_2g	3055	2964	0.00
12	B_2g	1105	1072	0.00
13	B_2u	1411	1369	9.78
14	B_2u	930	902	113.29
15	B_3g	1047	1016	0.00
16	B_3u	2997	2908	216.03
17	B_3u	1522	1477	9.75
18	B_3u	1065	1034	241.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.990	0.000	0.000
C2	0.990	0.000	0.000
O3	0.000	1.039	0.000
O4	0.000	-1.039	0.000
H5	-1.611	0.000	0.911
H6	1.611	0.000	0.911
H7	-1.611	0.000	-0.911
H8	1.611	0.000	-0.911

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9793	1.4350	1.4350	1.1028	2.7559	1.1028	2.7559
C2	1.9793		1.4350	1.4350	2.7559	1.1028	2.7559	1.1028
O3	1.4350	1.4350		2.0782	2.1227	2.1227	2.1227	2.1227
O4	1.4350	1.4350	2.0782		2.1227	2.1227	2.1227	2.1227
H5	1.1028	2.7559	2.1227	2.1227		3.2228	1.8216	3.7020
H6	2.7559	1.1028	2.1227	2.1227	3.2228		3.7020	1.8216
H7	1.1028	2.7559	2.1227	2.1227	1.8216	3.7020		3.2228
H8	2.7559	1.1028	2.1227	2.1227	3.7020	1.8216	3.2228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	87.206	C1	O4	C2	87.206
O3	C1	O4	92.794	O3	C1	H5	112.883
O3	C1	H7	112.883	O3	C2	O4	92.794
O3	C2	H6	112.883	O3	C2	H8	112.883
O4	C1	H5	112.883	O4	C1	H7	112.883
O4	C2	H6	112.883	O4	C2	H8	112.883
H5	C1	H7	111.358	H6	C2	H8	111.358

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	1.469
2	C	1.469
3	O	-0.592
4	O	-0.592
5	H	-0.439
6	H	-0.439
7	H	-0.439
8	H	-0.439

<r²>	57.671
(<r²>)^1/2	7.594

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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