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	hartrees
Energy at 0K	-227.627800
Energy at 298.15K
HF Energy	-227.627800
Nuclear repulsion energy	102.253679

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	2959	2839	0.00	275.04	0.27	0.43
2	A_g	1850	1775	0.00	50.69	0.62	0.76
3	A_g	1378	1322	0.00	12.94	0.48	0.65
4	A_g	1081	1037	0.00	10.04	0.72	0.84
5	A_g	563	540	0.00	4.52	0.36	0.53
6	A_u	820	787	0.90	0.00	0.00	0.00
7	A_u	141	135	30.06	0.00	0.00	0.00
8	B_g	1084	1040	0.00	8.35	0.75	0.86
9	B_u	2954	2834	153.73	0.00	0.00	0.00
10	B_u	1845	1770	198.71	0.00	0.00	0.00
11	B_u	1328	1274	6.87	0.00	0.00	0.00
12	B_u	328	315	51.71	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.326	0.686
C2	0.326	-0.686
H3	-1.436	0.668
H4	1.436	-0.668
O5	0.326	1.692
O6	-0.326	-1.692

	C1	C2	H3	H4	O5	O6
C1		1.5202	1.1093	2.2225	1.1987	2.3781
C2	1.5202		2.2225	1.1093	2.3781	1.1987
H3	1.1093	2.2225		3.1669	2.0377	2.6075
H4	2.2225	1.1093	3.1669		2.6075	2.0377
O5	1.1987	2.3781	2.0377	2.6075		3.4458
O6	2.3781	1.1987	2.6075	2.0377	3.4458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.490	C1	C2	O6	121.561
C2	C1	H3	114.490	C2	C1	O5	121.561
H3	C1	O5	123.950	H4	C2	O6	123.950

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBE1PBE/6-311G**

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	0.137
2	C	0.137
3	H	0.109
4	H	0.109
5	O	-0.246
6	O	-0.246

	x	y	z
x	4.279	0.555	0.000
y	0.555	5.048	0.000
z	0.000	0.000	2.044

<r²>	74.459
(<r²>)^1/2	8.629

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)