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	hartrees
Energy at 0K	-228.856194
Energy at 298.15K	-228.861600
Nuclear repulsion energy	125.315274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2982	2959	0.00
2	A_g	1552	1540	0.00
3	A_g	974	967	0.00
4	A_g	785	779	0.00
5	A_u	1038	1030	0.00
6	B_1g	1270	1261	0.00
7	B_1g	864	858	0.00
8	B_1u	3040	3017	145.74
9	B_1u	1093	1085	10.29
10	B_1u	140	139	24.10
11	B_2g	3034	3011	0.00
12	B_2g	1056	1048	0.00
13	B_2u	1358	1348	4.74
14	B_2u	763	757	56.36
15	B_3g	942	935	0.00
16	B_3u	2966	2943	159.55
17	B_3u	1517	1506	15.17
18	B_3u	910	903	165.77

Atom	x (Å)	y (Å)	z (Å)
C1	-1.038	0.000	0.000
C2	1.038	0.000	0.000
O3	0.000	1.082	0.000
O4	0.000	-1.082	0.000
H5	-1.652	0.000	0.915
H6	1.652	0.000	0.915
H7	-1.652	0.000	-0.915
H8	1.652	0.000	-0.915

	C1	C2	O3	O4	H5	H6	H7	H8
C1		2.0763	1.4995	1.4995	1.1018	2.8416	1.1018	2.8416
C2	2.0763		1.4995	1.4995	2.8416	1.1018	2.8416	1.1018
O3	1.4995	1.4995		2.1641	2.1766	2.1766	2.1766	2.1766
O4	1.4995	1.4995	2.1641		2.1766	2.1766	2.1766	2.1766
H5	1.1018	2.8416	2.1766	2.1766		3.3043	1.8298	3.7771
H6	2.8416	1.1018	2.1766	2.1766	3.3043		3.7771	1.8298
H7	1.1018	2.8416	2.1766	2.1766	1.8298	3.7771		3.3043
H8	2.8416	1.1018	2.1766	2.1766	3.7771	1.8298	3.3043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	87.628	C1	O4	C2	87.628
O3	C1	O4	92.372	O3	C1	H5	112.694
O3	C1	H7	112.694	O3	C2	O4	92.372
O3	C2	H6	112.694	O3	C2	H8	112.694
O4	C1	H5	112.694	O4	C1	H7	112.694
O4	C2	H6	112.694	O4	C2	H8	112.694
H5	C1	H7	112.266	H6	C2	H8	112.266

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

using model chemistry: BLYP/6-31G

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	0.175
2	C	0.175
3	O	-0.471
4	O	-0.471
5	H	0.148
6	H	0.148
7	H	0.148
8	H	0.148

<r²>	60.737
(<r²>)^1/2	7.793

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

using model chemistry: BLYP/6-31G

States and conformations

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