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	hartrees
Energy at 0K	-226.689444
Energy at 298.15K
HF Energy	-226.689444
Nuclear repulsion energy	103.548204

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	3157	2862	0.00	203.53	0.25	0.40
2	A_g	2025	1836	0.00	65.16	0.45	0.62
3	A_g	1497	1357	0.00	8.30	0.36	0.52
4	A_g	1175	1065	0.00	9.03	0.67	0.80
5	A_g	605	548	0.00	3.79	0.27	0.43
6	A_u	908	823	0.28	0.00	0.00	0.00
7	A_u	143	130	45.33	0.00	0.00	0.00
8	B_g	1205	1092	0.00	5.49	0.75	0.86
9	B_u	3157	2861	103.06	0.00	0.00	0.00
10	B_u	1990	1804	326.88	0.00	0.00	0.00
11	B_u	1456	1320	20.32	0.00	0.00	0.00
12	B_u	373	338	67.19	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.325	0.687
C2	0.325	-0.687
H3	-1.416	0.685
H4	1.416	-0.685
O5	0.325	1.669
O6	-0.325	-1.669

	C1	C2	H3	H4	O5	O6
C1		1.5204	1.0915	2.2167	1.1771	2.3569
C2	1.5204		2.2167	1.0915	2.3569	1.1771
H3	1.0915	2.2167		3.1462	1.9994	2.5954
H4	2.2167	1.0915	3.1462		2.5954	1.9994
O5	1.1771	2.3569	1.9994	2.5954		3.4013
O6	2.3569	1.1771	2.5954	1.9994	3.4013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.158	C1	C2	O6	121.269
C2	C1	H3	115.158	C2	C1	O5	121.269
H3	C1	O5	123.573	H4	C2	O6	123.573

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: HF/Def2TZVPP

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	0.273
2	C	0.273
3	H	0.071
4	H	0.071
5	O	-0.344
6	O	-0.344

	x	y	z
x	4.140	0.688	0.000
y	0.688	5.151	0.000
z	0.000	0.000	2.524

<r²>	73.442
(<r²>)^1/2	8.570

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)