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	hartrees
Energy at 0K	-227.586201
Energy at 298.15K
HF Energy	-227.586201
Nuclear repulsion energy	100.838322

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	2881	2848	0.00	294.21	0.28	0.43
2	A_g	1736	1716	0.00	71.01	0.46	0.63
3	A_g	1332	1317	0.00	10.09	0.45	0.62
4	A_g	1034	1022	0.00	11.53	0.73	0.84
5	A_g	536	529	0.00	4.21	0.29	0.45
6	A_u	772	763	3.49	0.00	0.00	0.00
7	A_u	116	115	31.80	0.00	0.00	0.00
8	B_g	1026	1014	0.00	7.75	0.75	0.86
9	B_u	2875	2843	146.80	0.00	0.00	0.00
10	B_u	1741	1721	176.47	0.00	0.00	0.00
11	B_u	1287	1272	4.77	0.00	0.00	0.00
12	B_u	324	320	46.78	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.332	0.689
C2	0.332	-0.689
H3	-1.450	0.679
H4	1.450	-0.679
O5	0.332	1.715
O6	-0.332	-1.715

	C1	C2	H3	H4	O5	O6
C1		1.5301	1.1188	2.2466	1.2214	2.4047
C2	1.5301		2.2466	1.1188	2.4047	1.2214
H3	1.1188	2.2466		3.2027	2.0614	2.6426
H4	2.2466	1.1188	3.2027		2.6426	2.0614
O5	1.2214	2.4047	2.0614	2.6426		3.4940
O6	2.4047	1.2214	2.6426	2.0614	3.4940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.137	C1	C2	O6	121.438
C2	C1	H3	115.137	C2	C1	O5	121.438
H3	C1	O5	123.425	H4	C2	O6	123.425

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBEPBEultrafine/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	0.130
2	C	0.130
3	H	0.161
4	H	0.161
5	O	-0.291
6	O	-0.291

	x	y	z
x	4.959	0.690	0.000
y	0.690	6.226	0.000
z	0.000	0.000	2.565

<r²>	76.417
(<r²>)^1/2	8.742

All results from a given calculation for C2H2O2 (Ethanedial)

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

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)