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	hartrees
Energy at 0K	-226.612011
Energy at 298.15K
HF Energy	-226.612011
Nuclear repulsion energy	103.281664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3181	2738	0.00
2	A_g	2047	1761	0.00
3	A_g	1481	1275	0.00
4	A_g	1184	1019	0.00
5	A_g	612	527	0.00
6	A_u	907	781	0.02
7	A_u	157	135	41.05
8	B_g	1198	1031	0.00
9	B_u	3178	2735	113.85
10	B_u	2006	1727	314.22
11	B_u	1433	1234	18.79
12	B_u	366	315	65.96

Atom	x (Å)	y (Å)
C1	-0.325	0.685
C2	0.325	-0.685
H3	-1.425	0.675
H4	1.425	-0.675
O5	0.325	1.673
O6	-0.325	-1.673

	C1	C2	H3	H4	O5	O6
C1		1.5164	1.1003	2.2169	1.1825	2.3575
C2	1.5164		2.2169	1.1003	2.3575	1.1825
H3	1.1003	2.2169		3.1545	2.0147	2.5928
H4	2.2169	1.1003	3.1545		2.5928	2.0147
O5	1.1825	2.3575	2.0147	2.5928		3.4078
O6	2.3575	1.1825	2.5928	2.0147	3.4078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.891	C1	C2	O6	121.242
C2	C1	H3	114.891	C2	C1	O5	121.242
H3	C1	O5	123.868	H4	C2	O6	123.868

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: ROHF/cc-pVDZ

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	0.211
2	C	0.211
3	H	0.043
4	H	0.043
5	O	-0.254
6	O	-0.254

<r²>	73.480
(<r²>)^1/2	8.572

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: ROHF/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)