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	hartrees
Energy at 0K	-227.748248
Energy at 298.15K
HF Energy	-227.748248
Nuclear repulsion energy	101.283604

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	2850	2850	0.00	317.58	0.29	0.44
2	A_g	1750	1750	0.00	52.23	0.64	0.78
3	A_g	1359	1359	0.00	15.18	0.52	0.68
4	A_g	1021	1021	0.00	12.09	0.73	0.84
5	A_g	532	532	0.00	5.32	0.37	0.54
6	A_u	782	782	0.82	0.00	0.00	0.00
7	A_u	128	128	26.34	0.00	0.00	0.00
8	B_g	1036	1036	0.00	10.15	0.75	0.86
9	B_u	2841	2841	244.73	0.00	0.00	0.00
10	B_u	1752	1752	181.11	0.00	0.00	0.00
11	B_u	1310	1310	6.26	0.00	0.00	0.00
12	B_u	327	327	46.57	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.695
C2	0.327	-0.695
H3	-1.443	0.677
H4	1.443	-0.677
O5	0.327	1.712
O6	-0.327	-1.712

	C1	C2	H3	H4	O5	O6
C1		1.5360	1.1160	2.2396	1.2090	2.4064
C2	1.5360		2.2396	1.1160	2.4064	1.2090
H3	1.1160	2.2396		3.1880	2.0502	2.6364
H4	2.2396	1.1160	3.1880		2.6364	2.0502
O5	1.2090	2.4064	2.0502	2.6364		3.4850
O6	2.4064	1.2090	2.6364	2.0502	3.4850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.299	C1	C2	O6	122.028
C2	C1	H3	114.299	C2	C1	O5	122.028
H3	C1	O5	123.673	H4	C2	O6	123.673

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B97D3/6-311G*

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	0.061
2	C	0.061
3	H	0.172
4	H	0.172
5	O	-0.233
6	O	-0.233

	x	y	z
x	4.513	0.484	0.000
y	0.484	5.296	0.000
z	0.000	0.000	2.039

<r²>	75.751
(<r²>)^1/2	8.704

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)