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	hartrees
Energy at 0K	-228.922482
Energy at 298.15K	-228.928145
HF Energy	-228.663039
Nuclear repulsion energy	130.732899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3029	2906	0.00
2	A_g	1595	1530	0.00
3	A_g	1116	1071	0.00
4	A_g	880	845	0.00
5	A_u	1138	1092	0.00
6	B_1g	1355	1300	0.00
7	B_1g	999	958	0.00
8	B_1u	3071	2946	126.22
9	B_1u	1181	1133	16.48
10	B_1u	143	137	14.73
11	B_2g	3069	2944	0.00
12	B_2g	1131	1085	0.00
13	B_2u	1447	1388	13.24
14	B_2u	946	908	107.18
15	B_3g	1072	1029	0.00
16	B_3u	3016	2893	212.55
17	B_3u	1559	1495	15.10
18	B_3u	1079	1035	244.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.976	0.000	0.000
C2	0.976	0.000	0.000
O3	0.000	1.037	0.000
O4	0.000	-1.037	0.000
H5	-1.599	0.000	0.899
H6	1.599	0.000	0.899
H7	-1.599	0.000	-0.899
H8	1.599	0.000	-0.899

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9520	1.4239	1.4239	1.0939	2.7278	1.0939	2.7278
C2	1.9520		1.4239	1.4239	2.7278	1.0939	2.7278	1.0939
O3	1.4239	1.4239		2.0736	2.1074	2.1074	2.1074	2.1074
O4	1.4239	1.4239	2.0736		2.1074	2.1074	2.1074	2.1074
H5	1.0939	2.7278	2.1074	2.1074		3.1988	1.7978	3.6694
H6	2.7278	1.0939	2.1074	2.1074	3.1988		3.6694	1.7978
H7	1.0939	2.7278	2.1074	2.1074	1.7978	3.6694		3.1988
H8	2.7278	1.0939	2.1074	2.1074	3.6694	1.7978	3.1988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.539	C1	O4	C2	86.539
O3	C1	O4	93.461	O3	C1	H5	112.993
O3	C1	H7	112.993	O3	C2	O4	93.461
O3	C2	H6	112.993	O3	C2	H8	112.993
O4	C1	H5	112.993	O4	C1	H7	112.993
O4	C2	H6	112.993	O4	C2	H8	112.993
H5	C1	H7	110.516	H6	C2	H8	110.516

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.205
2	C	0.205
3	O	-0.360
4	O	-0.360
5	H	0.077
6	H	0.077
7	H	0.077
8	H	0.077

<r²>	56.883
(<r²>)^1/2	7.542

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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