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	hartrees
Energy at 0K	-225.930114
Energy at 298.15K	-225.935538
Nuclear repulsion energy	126.454428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3242	2863	0.00
2	A_g	1695	1496	0.00
3	A_g	1172	1035	0.00
4	A_g	880	777	0.00
5	A_u	1141	1008	0.00
6	B_1g	1369	1209	0.00
7	B_1g	1195	1056	0.00
8	B_1u	3340	2949	33.37
9	B_1u	1139	1006	16.71
10	B_1u	92	82	12.52
11	B_2g	3335	2945	0.00
12	B_2g	1087	960	0.00
13	B_2u	1500	1325	0.06
14	B_2u	1015	896	5.10
15	B_3g	1068	943	0.00
16	B_3u	3228	2851	32.57
17	B_3u	1663	1468	14.23
18	B_3u	1162	1026	63.78

Atom	x (Å)	y (Å)	z (Å)
C1	-1.012	0.000	0.000
C2	1.012	0.000	0.000
O3	0.000	1.077	0.000
O4	0.000	-1.077	0.000
H5	-1.662	0.000	0.910
H6	1.662	0.000	0.910
H7	-1.662	0.000	-0.910
H8	1.662	0.000	-0.910

	C1	C2	O3	O4	H5	H6	H7	H8
C1		2.0232	1.4778	1.4778	1.1185	2.8241	1.1185	2.8241
C2	2.0232		1.4778	1.4778	2.8241	1.1185	2.8241	1.1185
O3	1.4778	1.4778		2.1546	2.1796	2.1796	2.1796	2.1796
O4	1.4778	1.4778	2.1546		2.1796	2.1796	2.1796	2.1796
H5	1.1185	2.8241	2.1796	2.1796		3.3238	1.8201	3.7895
H6	2.8241	1.1185	2.1796	2.1796	3.3238		3.7895	1.8201
H7	1.1185	2.8241	2.1796	2.1796	1.8201	3.7895		3.3238
H8	2.8241	1.1185	2.1796	2.1796	3.7895	1.8201	3.3238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.397	C1	O4	C2	86.397
O3	C1	O4	93.603	O3	C1	H5	113.451
O3	C1	H7	113.451	O3	C2	O4	93.603
O3	C2	H6	113.451	O3	C2	H8	113.451
O4	C1	H5	113.451	O4	C1	H7	113.451
O4	C2	H6	113.451	O4	C2	H8	113.451
H5	C1	H7	108.905	H6	C2	H8	108.905

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

using model chemistry: B1B95/STO-3G

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	0.029
2	C	0.029
3	O	-0.193
4	O	-0.193
5	H	0.082
6	H	0.082
7	H	0.082
8	H	0.082

<r²>	58.694
(<r²>)^1/2	7.661

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

using model chemistry: B1B95/STO-3G

States and conformations

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