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	hartrees
Energy at 0K	-226.280878
Energy at 298.15K
HF Energy	-226.129373
Nuclear repulsion energy	100.472776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3009	2864	0.00
2	A_g	1679	1598	0.00
3	A_g	1397	1330	0.00
4	A_g	1022	973	0.00
5	A_g	546	520	0.00
6	A_u	877	835	3.90
7	A_u	207	197	23.98
8	B_g	1115	1062	0.00
9	B_u	3008	2863	149.34
10	B_u	1662	1582	68.33
11	B_u	1364	1299	2.76
12	B_u	314	299	46.76

Atom	x (Å)	y (Å)
C1	-0.329	0.683
C2	0.329	-0.683
H3	-1.428	0.629
H4	1.428	-0.629
O5	0.329	1.730
O6	-0.329	-1.730

	C1	C2	H3	H4	O5	O6
C1		1.5173	1.0998	2.1933	1.2368	2.4133
C2	1.5173		2.1933	1.0998	2.4133	1.2368
H3	1.0998	2.1933		3.1205	2.0737	2.6022
H4	2.1933	1.0998	3.1205		2.6022	2.0737
O5	1.2368	2.4133	2.0737	2.6022		3.5221
O6	2.4133	1.2368	2.6022	2.0737	3.5221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.906	C1	C2	O6	122.068
C2	C1	H3	112.906	C2	C1	O5	122.068
H3	C1	O5	125.026	H4	C2	O6	125.026

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)