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	hartrees
Energy at 0K	-228.960612
Energy at 298.15K	-228.966292
Nuclear repulsion energy	131.105260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3046	2900	0.00
2	A_g	1589	1512	0.00
3	A_g	1147	1091	0.00
4	A_g	887	845	0.00
5	A_u	1138	1083	0.00
6	B_1g	1356	1291	0.00
7	B_1g	1042	992	0.00
8	B_1u	3094	2945	122.34
9	B_1u	1182	1125	17.45
10	B_1u	145	138	16.80
11	B_2g	3091	2942	0.00
12	B_2g	1131	1076	0.00
13	B_2u	1451	1381	23.33
14	B_2u	982	934	119.57
15	B_3g	1075	1023	0.00
16	B_3u	3032	2886	207.40
17	B_3u	1554	1479	15.02
18	B_3u	1118	1064	263.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.978	0.000	0.000
C2	0.978	0.000	0.000
O3	0.000	1.032	0.000
O4	0.000	-1.032	0.000
H5	-1.599	0.000	0.905
H6	1.599	0.000	0.905
H7	-1.599	0.000	-0.905
H8	1.599	0.000	-0.905

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9560	1.4219	1.4219	1.0973	2.7311	1.0973	2.7311
C2	1.9560		1.4219	1.4219	2.7311	1.0973	2.7311	1.0973
O3	1.4219	1.4219		2.0641	2.1071	2.1071	2.1071	2.1071
O4	1.4219	1.4219	2.0641		2.1071	2.1071	2.1071	2.1071
H5	1.0973	2.7311	2.1071	2.1071		3.1976	1.8096	3.6741
H6	2.7311	1.0973	2.1071	2.1071	3.1976		3.6741	1.8096
H7	1.0973	2.7311	2.1071	2.1071	1.8096	3.6741		3.1976
H8	2.7311	1.0973	2.1071	2.1071	3.6741	1.8096	3.1976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.920	C1	O4	C2	86.920
O3	C1	O4	93.080	O3	C1	H5	112.902
O3	C1	H7	112.902	O3	C2	O4	93.080
O3	C2	H6	112.902	O3	C2	H8	112.902
O4	C1	H5	112.902	O4	C1	H7	112.902
O4	C2	H6	112.902	O4	C2	H8	112.902
H5	C1	H7	111.091	H6	C2	H8	111.091

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

using model chemistry: mPW1PW91/6-31+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	0.111
2	C	0.111
3	O	-0.412
4	O	-0.412
5	H	0.150
6	H	0.150
7	H	0.150
8	H	0.150

<r²>	56.802
(<r²>)^1/2	7.537

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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