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	hartrees
Energy at 0K	-227.908800
Energy at 298.15K
HF Energy	-227.908800
Nuclear repulsion energy	101.932387

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	2945	2837	0.00	268.87	0.26	0.42
2	A_g	1802	1737	0.00	58.76	0.50	0.67
3	A_g	1389	1338	0.00	12.12	0.46	0.63
4	A_g	1057	1018	0.00	11.63	0.73	0.85
5	A_g	552	531	0.00	4.27	0.34	0.51
6	A_u	817	787	1.23	0.00	0.00	0.00
7	A_u	132	127	34.38	0.00	0.00	0.00
8	B_g	1071	1031	0.00	7.95	0.75	0.86
9	B_u	2942	2834	137.04	0.00	0.00	0.00
10	B_u	1800	1734	200.87	0.00	0.00	0.00
11	B_u	1347	1297	7.82	0.00	0.00	0.00
12	B_u	343	331	52.08	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.689
C2	0.327	-0.689
H3	-1.434	0.680
H4	1.434	-0.680
O5	0.327	1.698
O6	-0.327	-1.698

	C1	C2	H3	H4	O5	O6
C1		1.5262	1.1064	2.2310	1.2027	2.3874
C2	1.5262		2.2310	1.1064	2.3874	1.2027
H3	1.1064	2.2310		3.1739	2.0344	2.6229
H4	2.2310	1.1064	3.1739		2.6229	2.0344
O5	1.2027	2.3874	2.0344	2.6229		3.4587
O6	2.3874	1.2027	2.6229	2.0344	3.4587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.931	C1	C2	O6	121.596
C2	C1	H3	114.931	C2	C1	O5	121.596
H3	C1	O5	123.474	H4	C2	O6	123.474

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3LYPultrafine/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	0.139
2	C	0.139
3	H	0.093
4	H	0.093
5	O	-0.233
6	O	-0.233

	x	y	z
x	4.507	0.687	0.000
y	0.687	5.564	0.000
z	0.000	0.000	2.370

<r²>	75.241
(<r²>)^1/2	8.674

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)