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	hartrees
Energy at 0K	-228.761627
Energy at 298.15K	-228.767210
Nuclear repulsion energy	129.995964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2897	2867	0.00
2	A_g	1529	1514	0.00
3	A_g	1097	1085	0.00
4	A_g	855	847	0.00
5	A_u	1081	1069	0.00
6	B_1g	1292	1279	0.00
7	B_1g	990	980	0.00
8	B_1u	2922	2892	166.60
9	B_1u	1129	1117	12.34
10	B_1u	136	135	8.86
11	B_2g	2920	2890	0.00
12	B_2g	1090	1079	0.00
13	B_2u	1395	1381	14.94
14	B_2u	927	917	79.40
15	B_3g	995	985	0.00
16	B_3u	2876	2846	246.79
17	B_3u	1488	1473	20.95
18	B_3u	1056	1045	221.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.980	0.000	0.000
C2	0.980	0.000	0.000
O3	0.000	1.045	0.000
O4	0.000	-1.045	0.000
H5	-1.616	0.000	0.912
H6	1.616	0.000	0.912
H7	-1.616	0.000	-0.912
H8	1.616	0.000	-0.912

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9605	1.4325	1.4325	1.1114	2.7518	1.1114	2.7518
C2	1.9605		1.4325	1.4325	2.7518	1.1114	2.7518	1.1114
O3	1.4325	1.4325		2.0891	2.1293	2.1293	2.1293	2.1293
O4	1.4325	1.4325	2.0891		2.1293	2.1293	2.1293	2.1293
H5	1.1114	2.7518	2.1293	2.1293		3.2324	1.8230	3.7110
H6	2.7518	1.1114	2.1293	2.1293	3.2324		3.7110	1.8230
H7	1.1114	2.7518	2.1293	2.1293	1.8230	3.7110		3.2324
H8	2.7518	1.1114	2.1293	2.1293	3.7110	1.8230	3.2324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.364	C1	O4	C2	86.364
O3	C1	O4	93.636	O3	C1	H5	113.051
O3	C1	H7	113.051	O3	C2	O4	93.636
O3	C2	H6	113.051	O3	C2	H8	113.051
O4	C1	H5	113.051	O4	C1	H7	113.051
O4	C2	H6	113.051	O4	C2	H8	113.051
H5	C1	H7	110.196	H6	C2	H8	110.196

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.006
2	C	-0.006
3	O	-0.228
4	O	-0.228
5	H	0.117
6	H	0.117
7	H	0.117
8	H	0.117

<r²>	57.275
(<r²>)^1/2	7.568

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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