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	hartrees
Energy at 0K	-226.672563
Energy at 298.15K
HF Energy	-226.672563
Nuclear repulsion energy	103.439010

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	3167	2878	0.00	203.52	0.27	0.42
2	A_g	2030	1844	0.00	71.19	0.43	0.60
3	A_g	1505	1368	0.00	8.76	0.46	0.63
4	A_g	1167	1061	0.00	9.96	0.68	0.81
5	A_g	604	549	0.00	3.85	0.33	0.50
6	A_u	902	819	0.11	0.00	0.00	0.00
7	A_u	142	129	47.90	0.00	0.00	0.00
8	B_g	1186	1077	0.00	7.65	0.75	0.86
9	B_u	3167	2878	100.09	0.00	0.27	0.42
10	B_u	1993	1811	328.67	0.00	0.00	0.00
11	B_u	1465	1331	22.48	0.00	0.00	0.00
12	B_u	377	342	67.76	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.325	0.688
C2	0.325	-0.688
H3	-1.417	0.688
H4	1.417	-0.688
O5	0.325	1.671
O6	-0.325	-1.671

	C1	C2	H3	H4	O5	O6
C1		1.5219	1.0920	2.2194	1.1783	2.3597
C2	1.5219		2.2194	1.0920	2.3597	1.1783
H3	1.0920	2.2194		3.1496	1.9999	2.5999
H4	2.2194	1.0920	3.1496		2.5999	1.9999
O5	1.1783	2.3597	1.9999	2.5999		3.4055
O6	2.3597	1.1783	2.5999	1.9999	3.4055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.241	C1	C2	O6	121.306
C2	C1	H3	115.241	C2	C1	O5	121.306
H3	C1	O5	123.453	H4	C2	O6	123.453

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: HF/TZVP

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	0.241
2	C	0.241
3	H	0.083
4	H	0.083
5	O	-0.324
6	O	-0.324

	x	y	z
x	4.007	0.840	0.000
y	0.840	5.062	0.000
z	0.000	0.000	2.226

<r²>	73.701
(<r²>)^1/2	8.585

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)