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	hartrees
Energy at 0K	-227.663949
Energy at 298.15K	-227.669367
Nuclear repulsion energy	124.755975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2950	2934	0.00
2	A_g	1588	1579	0.00
3	A_g	992	987	0.00
4	A_g	796	792	0.00
5	A_u	1025	1019	0.00
6	B_1g	1238	1231	0.00
7	B_1g	884	879	0.00
8	B_1u	2993	2977	168.62
9	B_1u	1078	1072	6.64
10	B_1u	140	139	18.75
11	B_2g	2986	2969	0.00
12	B_2g	1055	1050	0.00
13	B_2u	1356	1348	2.30
14	B_2u	770	765	35.64
15	B_3g	908	903	0.00
16	B_3u	2931	2915	180.37
17	B_3u	1542	1534	28.69
18	B_3u	920	914	144.44

Atom	x (Å)	y (Å)	z (Å)
C1	-1.041	0.000	0.000
C2	1.041	0.000	0.000
O3	0.000	1.090	0.000
O4	0.000	-1.090	0.000
H5	-1.658	0.000	0.915
H6	1.658	0.000	0.915
H7	-1.658	0.000	-0.915
H8	1.658	0.000	-0.915

	C1	C2	O3	O4	H5	H6	H7	H8
C1		2.0814	1.5071	1.5071	1.1032	2.8491	1.1032	2.8491
C2	2.0814		1.5071	1.5071	2.8491	1.1032	2.8491	1.1032
O3	1.5071	1.5071		2.1800	2.1846	2.1846	2.1846	2.1846
O4	1.5071	1.5071	2.1800		2.1846	2.1846	2.1846	2.1846
H5	1.1032	2.8491	2.1846	2.1846		3.3152	1.8292	3.7864
H6	2.8491	1.1032	2.1846	2.1846	3.3152		3.7864	1.8292
H7	1.1032	2.8491	2.1846	2.1846	1.8292	3.7864		3.3152
H8	2.8491	1.1032	2.1846	2.1846	3.7864	1.8292	3.3152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	87.349	C1	O4	C2	87.349
O3	C1	O4	92.651	O3	C1	H5	112.715
O3	C1	H7	112.715	O3	C2	O4	92.651
O3	C2	H6	112.715	O3	C2	H8	112.715
O4	C1	H5	112.715	O4	C1	H7	112.715
O4	C2	H6	112.715	O4	C2	H8	112.715
H5	C1	H7	112.001	H6	C2	H8	112.001

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.053
2	C	0.053
3	O	-0.434
4	O	-0.434
5	H	0.191
6	H	0.191
7	H	0.191
8	H	0.191

<r²>	60.926
(<r²>)^1/2	7.806

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

using model chemistry: BLYP/3-21G

States and conformations

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