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	hartrees
Energy at 0K	-227.632637
Energy at 298.15K
HF Energy	-227.425742
Nuclear repulsion energy	101.472307

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	2848	0.00	279.71	0.27	0.43
2	A_g	1795	1719	0.00	38.56	0.66	0.79
3	A_g	1372	1314	0.00	15.51	0.45	0.62
4	A_g	1088	1042	0.00	9.96	0.69	0.82
5	A_g	560	536	0.00	5.17	0.36	0.53
6	A_u	828	793	0.33	0.00	0.00	0.00
7	A_u	151	145	25.53	0.00	0.00	0.00
8	B_g	1079	1034	0.00	9.36	0.75	0.86
9	B_u	2966	2840	161.49	0.00	0.00	0.00
10	B_u	1780	1705	153.63	0.00	0.00	0.00
11	B_u	1324	1268	5.87	0.00	0.00	0.00
12	B_u	328	314	48.27	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.687
C2	0.328	-0.687
H3	-1.444	0.661
H4	1.444	-0.661
O5	0.328	1.706
O6	-0.328	-1.706

	C1	C2	H3	H4	O5	O6
C1		1.5228	1.1162	2.2265	1.2117	2.3930
C2	1.5228		2.2265	1.1162	2.3930	1.2117
H3	1.1162	2.2265		3.1761	2.0569	2.6169
H4	2.2265	1.1162	3.1761		2.6169	2.0569
O5	1.2117	2.3930	2.0569	2.6169		3.4743
O6	2.3930	1.2117	2.6169	2.0569	3.4743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.189	C1	C2	O6	121.704
C2	C1	H3	114.189	C2	C1	O5	121.704
H3	C1	O5	124.107	H4	C2	O6	124.107

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B2PLYP/cc-pVDZ

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	0.020
4	H	0.020
5	O	-0.157
6	O	-0.157

	x	y	z
x	4.247	0.490	0.000
y	0.490	4.915	0.000
z	0.000	0.000	1.919

<r²>	75.262
(<r²>)^1/2	8.675

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)