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	hartrees
Energy at 0K	-227.907548
Energy at 298.15K
HF Energy	-227.907548
Nuclear repulsion energy	101.903066

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	2937	2937	0.00	266.36	0.25	0.40
2	A_g	1783	1783	0.00	64.25	0.44	0.61
3	A_g	1379	1379	0.00	9.18	0.33	0.49
4	A_g	1063	1063	0.00	10.01	0.71	0.83
5	A_g	546	546	0.00	4.10	0.21	0.35
6	A_u	805	805	2.02	0.00	0.00	0.00
7	A_u	119	119	33.47	0.00	0.00	0.00
8	B_g	1074	1074	0.00	4.78	0.75	0.86
9	B_u	2933	2933	134.27	0.00	0.00	0.00
10	B_u	1782	1782	196.20	0.00	0.00	0.00
11	B_u	1335	1335	7.98	0.00	0.00	0.00
12	B_u	322	322	49.82	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.687
C2	0.328	-0.687
H3	-1.435	0.680
H4	1.435	-0.680
O5	0.328	1.698
O6	-0.328	-1.698

	C1	C2	H3	H4	O5	O6
C1		1.5234	1.1065	2.2307	1.2048	2.3851
C2	1.5234		2.2307	1.1065	2.3851	1.2048
H3	1.1065	2.2307		3.1748	2.0357	2.6222
H4	2.2307	1.1065	3.1748		2.6222	2.0357
O5	1.2048	2.3851	2.0357	2.6222		3.4583
O6	2.3851	1.2048	2.6222	2.0357	3.4583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.115	C1	C2	O6	121.474
C2	C1	H3	115.115	C2	C1	O5	121.474
H3	C1	O5	123.412	H4	C2	O6	123.412

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: TPSSh/6-311+G(3df,2p)

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	0.506
2	C	0.506
3	H	0.086
4	H	0.086
5	O	-0.591
6	O	-0.591

	x	y	z
x	4.952	0.556	0.000
y	0.556	6.122	0.000
z	0.000	0.000	2.979

<r²>	75.071
(<r²>)^1/2	8.664

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)