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	hartrees
Energy at 0K	-228.774470
Energy at 298.15K	-228.780155
HF Energy	-228.575045
Nuclear repulsion energy	130.534257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3063	2908	0.00
2	A_g	1633	1550	0.00
3	A_g	1129	1071	0.00
4	A_g	887	842	0.00
5	A_u	1140	1082	0.00
6	B_1g	1361	1292	0.00
7	B_1g	1024	972	0.00
8	B_1u	3108	2950	158.95
9	B_1u	1195	1135	18.98
10	B_1u	159	151	15.21
11	B_2g	3104	2946	0.00
12	B_2g	1150	1092	0.00
13	B_2u	1474	1399	26.28
14	B_2u	958	910	97.81
15	B_3g	1072	1017	0.00
16	B_3u	3047	2893	201.88
17	B_3u	1594	1513	28.16
18	B_3u	1095	1039	239.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.981	0.000	0.000
C2	0.981	0.000	0.000
O3	0.000	1.039	0.000
O4	0.000	-1.039	0.000
H5	-1.604	0.000	0.903
H6	1.604	0.000	0.903
H7	-1.604	0.000	-0.903
H8	1.604	0.000	-0.903

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9623	1.4291	1.4291	1.0971	2.7386	1.0971	2.7386
C2	1.9623		1.4291	1.4291	2.7386	1.0971	2.7386	1.0971
O3	1.4291	1.4291		2.0783	2.1140	2.1140	2.1140	2.1140
O4	1.4291	1.4291	2.0783		2.1140	2.1140	2.1140	2.1140
H5	1.0971	2.7386	2.1140	2.1140		3.2088	1.8056	3.6820
H6	2.7386	1.0971	2.1140	2.1140	3.2088		3.6820	1.8056
H7	1.0971	2.7386	2.1140	2.1140	1.8056	3.6820		3.2088
H8	2.7386	1.0971	2.1140	2.1140	3.6820	1.8056	3.2088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.709	C1	O4	C2	86.709
O3	C1	O4	93.291	O3	C1	H5	112.956
O3	C1	H7	112.956	O3	C2	O4	93.291
O3	C2	H6	112.956	O3	C2	H8	112.956
O4	C1	H5	112.956	O4	C1	H7	112.956
O4	C2	H6	112.956	O4	C2	H8	112.956
H5	C1	H7	110.759	H6	C2	H8	110.759

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

using model chemistry: B2PLYP/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	0.240
2	C	0.240
3	O	-0.552
4	O	-0.552
5	H	0.156
6	H	0.156
7	H	0.156
8	H	0.156

<r²>	56.940
(<r²>)^1/2	7.546

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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