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	hartrees
Energy at 0K	-227.585013
Energy at 298.15K
HF Energy	-227.585013
Nuclear repulsion energy	101.165347

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	2837	2808	0.00	244.54	0.28	0.44
2	A_g	1754	1736	0.00	44.54	0.48	0.65
3	A_g	1333	1319	0.00	13.64	0.54	0.70
4	A_g	1032	1021	0.00	10.24	0.73	0.84
5	A_g	534	529	0.00	4.60	0.33	0.50
6	A_u	777	769	0.68	0.00	0.00	0.00
7	A_u	127	126	22.15	0.00	0.00	0.00
8	B_g	1037	1026	0.00	8.22	0.75	0.86
9	B_u	2830	2801	176.20	0.00	0.00	0.00
10	B_u	1761	1743	140.41	0.00	0.00	0.00
11	B_u	1286	1273	5.33	0.00	0.00	0.00
12	B_u	305	302	41.60	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.692
C2	0.328	-0.692
H3	-1.449	0.662
H4	1.449	-0.662
O5	0.328	1.712
O6	-0.328	-1.712

	C1	C2	H3	H4	O5	O6
C1		1.5308	1.1213	2.2336	1.2131	2.4039
C2	1.5308		2.2336	1.1213	2.4039	1.2131
H3	1.1213	2.2336		3.1858	2.0638	2.6257
H4	2.2336	1.1213	3.1858		2.6257	2.0638
O5	1.2131	2.4039	2.0638	2.6257		3.4868
O6	2.4039	1.2131	2.6257	2.0638	3.4868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	113.851	C1	C2	O6	121.922
C2	C1	H3	113.851	C2	C1	O5	121.922
H3	C1	O5	124.227	H4	C2	O6	124.227

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.064
2	C	0.064
3	H	0.111
4	H	0.111
5	O	-0.175
6	O	-0.175

	x	y	z
x	4.443	0.353	0.000
y	0.353	5.357	0.000
z	0.000	0.000	2.280

<r²>	75.467
(<r²>)^1/2	8.687

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)