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	hartrees
Energy at 0K	-227.764183
Energy at 298.15K
HF Energy	-227.764183
Nuclear repulsion energy	101.755024

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	2960	2960	0.00	271.72	0.24	0.38
2	A_g	1809	1809	0.00	62.17	0.45	0.62
3	A_g	1363	1363	0.00	8.92	0.32	0.48
4	A_g	1075	1075	0.00	9.49	0.70	0.82
5	A_g	555	555	0.00	4.22	0.19	0.32
6	A_u	807	807	2.28	0.00	0.00	0.00
7	A_u	124	124	33.74	0.00	0.00	0.00
8	B_g	1075	1075	0.00	4.13	0.75	0.86
9	B_u	2957	2957	125.63	0.00	0.00	0.00
10	B_u	1805	1805	201.34	0.00	0.00	0.00
11	B_u	1319	1319	6.52	0.00	0.00	0.00
12	B_u	332	332	50.45	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.329	0.687
C2	0.329	-0.687
H3	-1.442	0.678
H4	1.442	-0.678
O5	0.329	1.699
O6	-0.329	-1.699

	C1	C2	H3	H4	O5	O6
C1		1.5234	1.1133	2.2364	1.2069	2.3857
C2	1.5234		2.2364	1.1133	2.3857	1.2069
H3	1.1133	2.2364		3.1877	2.0441	2.6249
H4	2.2364	1.1133	3.1877		2.6249	2.0441
O5	1.2069	2.3857	2.0441	2.6249		3.4606
O6	2.3857	1.2069	2.6249	2.0441	3.4606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.149	C1	C2	O6	121.372
C2	C1	H3	115.149	C2	C1	O5	121.372
H3	C1	O5	123.479	H4	C2	O6	123.479

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3PW91/daug-cc-pVDZ

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	0.990
2	C	0.990
3	H	-0.478
4	H	-0.478
5	O	-0.512
6	O	-0.512

	x	y	z
x	5.047	0.547	0.000
y	0.547	6.110	0.000
z	0.000	0.000	3.110

<r²>	75.181
(<r²>)^1/2	8.671

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)