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	hartrees
Energy at 0K	-228.930865
Energy at 298.15K	-228.936529
Nuclear repulsion energy	131.347104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3045	2913	0.00
2	A_g	1587	1519	0.00
3	A_g	1151	1101	0.00
4	A_g	882	844	0.00
5	A_u	1137	1088	0.00
6	B_1g	1354	1296	0.00
7	B_1g	1049	1003	0.00
8	B_1u	3092	2958	124.95
9	B_1u	1181	1130	18.05
10	B_1u	135	129	16.41
11	B_2g	3089	2955	0.00
12	B_2g	1130	1081	0.00
13	B_2u	1450	1387	25.20
14	B_2u	988	945	118.47
15	B_3g	1073	1027	0.00
16	B_3u	3031	2899	209.87
17	B_3u	1553	1485	15.92
18	B_3u	1124	1075	265.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.976	0.000	0.000
C2	0.976	0.000	0.000
O3	0.000	1.030	0.000
O4	0.000	-1.030	0.000
H5	-1.596	0.000	0.904
H6	1.596	0.000	0.904
H7	-1.596	0.000	-0.904
H8	1.596	0.000	-0.904

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9514	1.4190	1.4190	1.0963	2.7263	1.0963	2.7263
C2	1.9514		1.4190	1.4190	2.7263	1.0963	2.7263	1.0963
O3	1.4190	1.4190		2.0605	2.1040	2.1040	2.1040	2.1040
O4	1.4190	1.4190	2.0605		2.1040	2.1040	2.1040	2.1040
H5	1.0963	2.7263	2.1040	2.1040		3.1929	1.8073	3.6689
H6	2.7263	1.0963	2.1040	2.1040	3.1929		3.6689	1.8073
H7	1.0963	2.7263	2.1040	2.1040	1.8073	3.6689		3.1929
H8	2.7263	1.0963	2.1040	2.1040	3.6689	1.8073	3.1929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.884	C1	O4	C2	86.884
O3	C1	O4	93.116	O3	C1	H5	112.912
O3	C1	H7	112.912	O3	C2	O4	93.116
O3	C2	H6	112.912	O3	C2	H8	112.912
O4	C1	H5	112.912	O4	C1	H7	112.912
O4	C2	H6	112.912	O4	C2	H8	112.912
H5	C1	H7	111.030	H6	C2	H8	111.030

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

using model chemistry: B1B95/6-31+G**

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	0.140
2	C	0.140
3	O	-0.424
4	O	-0.424
5	H	0.142
6	H	0.142
7	H	0.142
8	H	0.142

<r²>	56.647
(<r²>)^1/2	7.526

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

using model chemistry: B1B95/6-31+G**

States and conformations

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