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	hartrees
Energy at 0K	-227.615449
Energy at 298.15K
HF Energy	-227.410238
Nuclear repulsion energy	101.544024

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	3016	3016	0.00	221.27	0.28	0.43
2	A_g	1796	1796	0.00	35.98	0.53	0.69
3	A_g	1395	1395	0.00	13.55	0.49	0.66
4	A_g	1095	1095	0.00	9.68	0.71	0.83
5	A_g	562	562	0.00	4.79	0.36	0.53
6	A_u	828	828	0.85	0.00	0.00	0.00
7	A_u	149	149	29.76	0.00	0.00	0.00
8	B_g	1075	1075	0.00	9.00	0.75	0.86
9	B_u	3010	3010	136.14	0.00	0.00	0.00
10	B_u	1783	1783	135.89	0.00	0.00	0.00
11	B_u	1355	1355	8.37	0.00	0.00	0.00
12	B_u	333	333	51.20	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.684
C2	0.330	-0.684
H3	-1.435	0.666
H4	1.435	-0.666
O5	0.330	1.704
O6	-0.330	-1.704

	C1	C2	H3	H4	O5	O6
C1		1.5185	1.1048	2.2220	1.2149	2.3875
C2	1.5185		2.2220	1.1048	2.3875	1.2149
H3	1.1048	2.2220		3.1638	2.0470	2.6150
H4	2.2220	1.1048	3.1638		2.6150	2.0470
O5	1.2149	2.3875	2.0470	2.6150		3.4708
O6	2.3875	1.2149	2.6150	2.0470	3.4708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.866	C1	C2	O6	121.330
C2	C1	H3	114.866	C2	C1	O5	121.330
H3	C1	O5	123.804	H4	C2	O6	123.804

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B2PLYP/6-31G**

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	0.235
2	C	0.235
3	H	0.115
4	H	0.115
5	O	-0.350
6	O	-0.350

	x	y	z
x	3.983	0.583	0.000
y	0.583	4.935	0.000
z	0.000	0.000	1.856

<r²>	75.076
(<r²>)^1/2	8.665

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)