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	hartrees
Energy at 0K	-227.608786
Energy at 298.15K
HF Energy	-227.407177
Nuclear repulsion energy	101.516845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3020	2867	0.00	219.32	0.28	0.44
2	A_g	1797	1705	0.00	36.24	0.53	0.69
3	A_g	1398	1327	0.00	13.78	0.49	0.66
4	A_g	1097	1041	0.00	9.62	0.71	0.83
5	A_g	562	533	0.00	4.80	0.36	0.53
6	A_u	826	784	0.90	0.00	0.00	0.00
7	A_u	149	142	30.00	0.00	0.00	0.00
8	B_g	1074	1019	0.00	9.18	0.75	0.86
9	B_u	3015	2862	138.87	0.00	0.00	0.00
10	B_u	1783	1692	137.32	0.00	0.00	0.00
11	B_u	1360	1291	8.26	0.00	0.00	0.00
12	B_u	335	318	51.53	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.684
C2	0.330	-0.684
H3	-1.436	0.669
H4	1.436	-0.669
O5	0.330	1.704
O6	-0.330	-1.704

	C1	C2	H3	H4	O5	O6
C1		1.5190	1.1058	2.2243	1.2149	2.3883
C2	1.5190		2.2243	1.1058	2.3883	1.2149
H3	1.1058	2.2243		3.1676	2.0467	2.6180
H4	2.2243	1.1058	3.1676		2.6180	2.0467
O5	1.2149	2.3883	2.0467	2.6180		3.4717
O6	2.3883	1.2149	2.6180	2.0467	3.4717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.962	C1	C2	O6	121.355
C2	C1	H3	114.962	C2	C1	O5	121.355
H3	C1	O5	123.683	H4	C2	O6	123.683

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B2PLYP/6-31G*

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	0.185
2	C	0.185
3	H	0.158
4	H	0.158
5	O	-0.343
6	O	-0.343

	x	y	z
x	3.965	0.583	0.000
y	0.583	4.922	0.000
z	0.000	0.000	1.830

<r²>	75.123
(<r²>)^1/2	8.667

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)