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	hartrees
Energy at 0K	-227.784051
Energy at 298.15K
HF Energy	-227.784051
Nuclear repulsion energy	100.089209

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	3042	2924	0.00	208.67	0.26	0.41
2	A_g	1699	1633	0.00	60.49	0.34	0.51
3	A_g	1387	1333	0.00	18.75	0.53	0.69
4	A_g	1069	1027	0.00	13.58	0.74	0.85
5	A_g	558	536	0.00	5.13	0.41	0.58
6	A_u	849	816	10.82	0.00	0.00	0.00
7	A_u	159	153	39.42	0.00	0.00	0.00
8	B_g	1069	1028	0.00	3.43	0.75	0.86
9	B_u	3045	2927	115.23	0.00	0.00	0.00
10	B_u	1671	1606	132.78	0.00	0.00	0.00
11	B_u	1360	1308	3.22	0.00	0.00	0.00
12	B_u	337	324	57.01	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.334	0.684
C2	0.334	-0.684
H3	-1.439	0.668
H4	1.439	-0.668
O5	0.334	1.732
O6	-0.334	-1.732

	C1	C2	H3	H4	O5	O6
C1		1.5227	1.1048	2.2297	1.2425	2.4160
C2	1.5227		2.2297	1.1048	2.4160	1.2425
H3	1.1048	2.2297		3.1726	2.0671	2.6423
H4	2.2297	1.1048	3.1726		2.6423	2.0671
O5	1.2425	2.4160	2.0671	2.6423		3.5275
O6	2.4160	1.2425	2.6423	2.0671	3.5275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.199	C1	C2	O6	121.463
C2	C1	H3	115.199	C2	C1	O5	121.463
H3	C1	O5	123.338	H4	C2	O6	123.338

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3LYP/LANL2DZ

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	-0.031
2	C	-0.031
3	H	0.206
4	H	0.206
5	O	-0.175
6	O	-0.175

	x	y	z
x	3.569	0.849	0.000
y	0.849	5.254	0.000
z	0.000	0.000	1.725

<r²>	77.306
(<r²>)^1/2	8.792

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)