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	hartrees
Energy at 0K	-227.569171
Energy at 298.15K
HF Energy	-227.569171
Nuclear repulsion energy	100.886480

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	2869	2822	0.00	253.08	0.28	0.44
2	A_g	1755	1726	0.00	45.09	0.52	0.69
3	A_g	1344	1322	0.00	14.57	0.55	0.71
4	A_g	1037	1019	0.00	11.08	0.74	0.85
5	A_g	536	527	0.00	4.81	0.38	0.55
6	A_u	777	764	1.22	0.00	0.00	0.00
7	A_u	132	130	23.74	0.00	0.00	0.00
8	B_g	1025	1008	0.00	9.90	0.75	0.86
9	B_u	2861	2814	186.11	0.00	0.00	0.00
10	B_u	1760	1731	139.76	0.00	0.00	0.00
11	B_u	1299	1278	5.72	0.00	0.00	0.00
12	B_u	316	311	44.03	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.690
C2	0.330	-0.690
H3	-1.450	0.668
H4	1.450	-0.668
O5	0.330	1.716
O6	-0.330	-1.716

	C1	C2	H3	H4	O5	O6
C1		1.5302	1.1208	2.2392	1.2196	2.4063
C2	1.5302		2.2392	1.1208	2.4063	1.2196
H3	1.1208	2.2392		3.1935	2.0661	2.6339
H4	2.2392	1.1208	3.1935		2.6339	2.0661
O5	1.2196	2.4063	2.0661	2.6339		3.4948
O6	2.4063	1.2196	2.6339	2.0661	3.4948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.389	C1	C2	O6	121.699
C2	C1	H3	114.389	C2	C1	O5	121.699
H3	C1	O5	123.912	H4	C2	O6	123.912

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBEPBEultrafine/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	0.168
2	C	0.168
3	H	0.146
4	H	0.146
5	O	-0.314
6	O	-0.314

	x	y	z
x	4.221	0.490	0.000
y	0.490	5.209	0.000
z	0.000	0.000	1.879

<r²>	75.792
(<r²>)^1/2	8.706

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)