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	hartrees
Energy at 0K	-227.822083
Energy at 298.15K
HF Energy	-227.822083
Nuclear repulsion energy	102.435602

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	3005	3005	0.00	227.86	0.23	0.37
2	A_g	1874	1874	0.00	53.20	0.42	0.59
3	A_g	1387	1387	0.00	8.78	0.31	0.48
4	A_g	1094	1094	0.00	9.41	0.63	0.77
5	A_g	566	566	0.00	4.37	0.20	0.34
6	A_u	825	825	1.98	0.00	0.00	0.00
7	A_u	138	138	36.55	0.00	0.00	0.00
8	B_g	1096	1096	0.00	3.67	0.75	0.86
9	B_u	3002	3002	94.30	0.00	0.00	0.00
10	B_u	1862	1862	231.62	0.00	0.00	0.00
11	B_u	1343	1343	11.05	0.00	0.00	0.00
12	B_u	342	342	55.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.329	0.687
C2	0.329	-0.687
H3	-1.432	0.679
H4	1.432	-0.679
O5	0.329	1.686
O6	-0.329	-1.686

	C1	C2	H3	H4	O5	O6
C1		1.5227	1.1033	2.2285	1.1962	2.3729
C2	1.5227		2.2285	1.1033	2.3729	1.1962
H3	1.1033	2.2285		3.1699	2.0281	2.6102
H4	2.2285	1.1033	3.1699		2.6102	2.0281
O5	1.1962	2.3729	2.0281	2.6102		3.4358
O6	2.3729	1.1962	2.6102	2.0281	3.4358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.201	C1	C2	O6	121.089
C2	C1	H3	115.201	C2	C1	O5	121.089
H3	C1	O5	123.710	H4	C2	O6	123.710

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: M06-2X/daug-cc-pVTZ

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	0.102
2	C	0.102
3	H	0.980
4	H	0.980
5	O	-1.082
6	O	-1.082

	x	y	z
x	4.817	0.558	0.000
y	0.558	5.837	0.000
z	0.000	0.000	3.051

<r²>	74.468
(<r²>)^1/2	8.629

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: M06-2X/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)