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	hartrees
Energy at 0K	-227.736204
Energy at 298.15K
HF Energy	-227.736204
Nuclear repulsion energy	102.094712

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	3008	2856	0.00	222.98	0.28	0.44
2	A_g	1866	1771	0.00	44.77	0.52	0.68
3	A_g	1393	1322	0.00	12.55	0.53	0.69
4	A_g	1091	1036	0.00	9.92	0.73	0.84
5	A_g	563	534	0.00	4.26	0.37	0.54
6	A_u	818	776	0.94	0.00	0.00	0.00
7	A_u	146	139	29.90	0.00	0.00	0.00
8	B_g	1076	1022	0.00	9.15	0.75	0.86
9	B_u	3003	2851	143.14	0.00	0.00	0.00
10	B_u	1858	1764	172.67	0.00	0.00	0.00
11	B_u	1349	1281	10.32	0.00	0.00	0.00
12	B_u	325	308	50.88	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.684
C2	0.328	-0.684
H3	-1.434	0.670
H4	1.434	-0.670
O5	0.328	1.694
O6	-0.328	-1.694

	C1	C2	H3	H4	O5	O6
C1		1.5175	1.1063	2.2226	1.2039	2.3778
C2	1.5175		2.2226	1.1063	2.3778	1.2039
H3	1.1063	2.2226		3.1662	2.0379	2.6099
H4	2.2226	1.1063	3.1662		2.6099	2.0379
O5	1.2039	2.3778	2.0379	2.6099		3.4502
O6	2.3778	1.2039	2.6099	2.0379	3.4502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.895	C1	C2	O6	121.362
C2	C1	H3	114.895	C2	C1	O5	121.362
H3	C1	O5	123.744	H4	C2	O6	123.744

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B1B95/6-31G*

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	0.184
2	C	0.184
3	H	0.164
4	H	0.164
5	O	-0.348
6	O	-0.348

	x	y	z
x	3.978	0.556	0.000
y	0.556	4.912	0.000
z	0.000	0.000	1.841

<r²>	74.345
(<r²>)^1/2	8.622

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)