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	hartrees
Energy at 0K	-227.914654
Energy at 298.15K
HF Energy	-227.914654
Nuclear repulsion energy	102.032676

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	2940	2940	0.00	270.25	0.24	0.38
2	A_g	1797	1797	0.00	62.81	0.47	0.64
3	A_g	1379	1379	0.00	9.07	0.32	0.48
4	A_g	1062	1062	0.00	9.90	0.70	0.82
5	A_g	551	551	0.00	4.29	0.18	0.31
6	A_u	811	811	1.78	0.00	0.00	0.00
7	A_u	125	125	34.51	0.00	0.00	0.00
8	B_g	1079	1079	0.00	4.17	0.75	0.86
9	B_u	2935	2935	124.47	0.00	0.00	0.00
10	B_u	1796	1796	208.78	0.00	0.00	0.00
11	B_u	1338	1338	7.33	0.00	0.00	0.00
12	B_u	340	340	51.24	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.688
C2	0.327	-0.688
H3	-1.433	0.679
H4	1.433	-0.679
O5	0.327	1.696
O6	-0.327	-1.696

	C1	C2	H3	H4	O5	O6
C1		1.5243	1.1053	2.2286	1.2019	2.3844
C2	1.5243		2.2286	1.1053	2.3844	1.2019
H3	1.1053	2.2286		3.1708	2.0329	2.6195
H4	2.2286	1.1053	3.1708		2.6195	2.0329
O5	1.2019	2.3844	2.0329	2.6195		3.4548
O6	2.3844	1.2019	2.6195	2.0329	3.4548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.953	C1	C2	O6	121.548
C2	C1	H3	114.953	C2	C1	O5	121.548
H3	C1	O5	123.500	H4	C2	O6	123.500

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

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	0.092
2	C	0.092
3	H	0.788
4	H	0.788
5	O	-0.880
6	O	-0.880

	x	y	z
x	5.068	0.551	0.000
y	0.551	6.119	0.000
z	0.000	0.000	3.142

<r²>	75.100
(<r²>)^1/2	8.666

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)