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	hartrees
Energy at 0K	-227.759416
Energy at 298.15K
HF Energy	-227.759416
Nuclear repulsion energy	101.919095

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	2965	2825	0.00	272.28	0.27	0.43
2	A_g	1870	1782	0.00	44.03	0.64	0.78
3	A_g	1373	1307	0.00	13.72	0.47	0.64
4	A_g	1085	1033	0.00	9.65	0.70	0.82
5	A_g	563	537	0.00	4.51	0.36	0.53
6	A_u	824	785	0.49	0.00	0.00	0.00
7	A_u	147	140	28.28	0.00	0.00	0.00
8	B_g	1087	1036	0.00	8.63	0.75	0.86
9	B_u	2957	2816	149.08	0.00	0.00	0.00
10	B_u	1855	1767	201.71	0.00	0.00	0.00
11	B_u	1322	1259	8.07	0.00	0.00	0.00
12	B_u	329	314	51.91	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.688
C2	0.328	-0.688
H3	-1.444	0.668
H4	1.444	-0.668
O5	0.328	1.696
O6	-0.328	-1.696

	C1	C2	H3	H4	O5	O6
C1		1.5248	1.1163	2.2311	1.2024	2.3848
C2	1.5248		2.2311	1.1163	2.3848	1.2024
H3	1.1163	2.2311		3.1816	2.0485	2.6144
H4	2.2311	1.1163	3.1816		2.6144	2.0485
O5	1.2024	2.3848	2.0485	2.6144		3.4555
O6	2.3848	1.2024	2.6144	2.0485	3.4555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.407	C1	C2	O6	121.505
C2	C1	H3	114.407	C2	C1	O5	121.505
H3	C1	O5	124.089	H4	C2	O6	124.089

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: wB97X-D/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	0.131
2	C	0.131
3	H	0.037
4	H	0.037
5	O	-0.168
6	O	-0.168

	x	y	z
x	4.180	0.506	0.000
y	0.506	4.857	0.000
z	0.000	0.000	1.934

<r²>	74.654
(<r²>)^1/2	8.640

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)