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	hartrees
Energy at 0K	-226.600321
Energy at 298.15K
HF Energy	-226.600321
Nuclear repulsion energy	103.203299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3230	2765	0.00
2	A_g	2042	1748	0.00
3	A_g	1506	1289	0.00
4	A_g	1188	1017	0.00
5	A_g	612	523	0.00
6	A_u	909	778	0.85
7	A_u	148	127	52.55
8	B_g	1198	1025	0.00
9	B_u	3229	2764	91.69
10	B_u	2000	1712	332.02
11	B_u	1463	1253	22.61
12	B_u	378	324	71.46

Atom	x (Å)	y (Å)
C1	-0.327	0.685
C2	0.327	-0.685
H3	-1.418	0.689
H4	1.418	-0.689
O5	0.327	1.673
O6	-0.327	-1.673

	C1	C2	H3	H4	O5	O6
C1		1.5185	1.0905	2.2207	1.1853	2.3586
C2	1.5185		2.2207	1.0905	2.3586	1.1853
H3	1.0905	2.2207		3.1521	2.0036	2.6016
H4	2.2207	1.0905	3.1521		2.6016	2.0036
O5	1.1853	2.3586	2.0036	2.6016		3.4104
O6	2.3586	1.1853	2.6016	2.0036	3.4104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.706	C1	C2	O6	120.967
C2	C1	H3	115.706	C2	C1	O5	120.967
H3	C1	O5	123.327	H4	C2	O6	123.327

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: ROHF/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	0.182
2	C	0.182
3	H	0.225
4	H	0.225
5	O	-0.406
6	O	-0.406

<r²>	73.941
(<r²>)^1/2	8.599

All results from a given calculation for C2H2O2 (Ethanedial)

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

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)