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	hartrees
Energy at 0K	-227.818631
Energy at 298.15K
HF Energy	-227.818631
Nuclear repulsion energy	101.609454

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	2974	2856	0.00	226.17	0.28	0.44
2	A_g	1823	1751	0.00	44.86	0.52	0.69
3	A_g	1391	1335	0.00	13.16	0.54	0.70
4	A_g	1072	1030	0.00	10.53	0.73	0.84
5	A_g	556	533	0.00	4.39	0.37	0.54
6	A_u	817	785	0.56	0.00	0.00	0.00
7	A_u	146	140	29.00	0.00	0.00	0.00
8	B_g	1068	1026	0.00	9.40	0.75	0.86
9	B_u	2968	2850	153.69	0.00	0.00	0.00
10	B_u	1819	1747	165.15	0.00	0.00	0.00
11	B_u	1349	1295	9.59	0.00	0.00	0.00
12	B_u	334	321	50.31	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.329	0.688
C2	0.329	-0.688
H3	-1.438	0.672
H4	1.438	-0.672
O5	0.329	1.703
O6	-0.329	-1.703

	C1	C2	H3	H4	O5	O6
C1		1.5251	1.1091	2.2293	1.2095	2.3912
C2	1.5251		2.2293	1.1091	2.3912	1.2095
H3	1.1091	2.2293		3.1739	2.0457	2.6210
H4	2.2293	1.1091	3.1739		2.6210	2.0457
O5	1.2095	2.3912	2.0457	2.6210		3.4692
O6	2.3912	1.2095	2.6210	2.0457	3.4692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.698	C1	C2	O6	121.524
C2	C1	H3	114.698	C2	C1	O5	121.524
H3	C1	O5	123.778	H4	C2	O6	123.778

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3LYP/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	0.199
2	C	0.199
3	H	0.145
4	H	0.145
5	O	-0.344
6	O	-0.344

	x	y	z
x	4.025	0.551	0.000
y	0.551	4.988	0.000
z	0.000	0.000	1.844

<r²>	75.042
(<r²>)^1/2	8.663

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)