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	hartrees
Energy at 0K	-226.629165
Energy at 298.15K
HF Energy	-226.629165
Nuclear repulsion energy	103.151645

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	3176	2896	0.00	203.76	0.24	0.38
2	A_g	2015	1837	0.00	69.32	0.38	0.55
3	A_g	1479	1349	0.00	7.52	0.28	0.44
4	A_g	1181	1077	0.00	8.81	0.62	0.76
5	A_g	605	552	0.00	3.89	0.18	0.31
6	A_u	902	823	0.73	0.00	0.00	0.00
7	A_u	144	131	46.70	0.00	0.00	0.00
8	B_g	1196	1091	0.00	3.74	0.75	0.86
9	B_u	3175	2896	91.31	0.00	0.24	0.38
10	B_u	1976	1802	330.93	0.00	0.00	0.00
11	B_u	1437	1310	18.69	0.00	0.00	0.00
12	B_u	373	340	67.28	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.687
C2	0.327	-0.687
H3	-1.424	0.686
H4	1.424	-0.686
O5	0.327	1.674
O6	-0.327	-1.674

	C1	C2	H3	H4	O5	O6
C1		1.5206	1.0975	2.2245	1.1841	2.3606
C2	1.5206		2.2245	1.0975	2.3606	1.1841
H3	1.0975	2.2245		3.1613	2.0106	2.6026
H4	2.2245	1.0975	3.1613		2.6026	2.0106
O5	1.1841	2.3606	2.0106	2.6026		3.4113
O6	2.3606	1.1841	2.6026	2.0106	3.4113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.400	C1	C2	O6	121.071
C2	C1	H3	115.400	C2	C1	O5	121.071
H3	C1	O5	123.529	H4	C2	O6	123.529

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: HF/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	1.073
2	C	1.073
3	H	-0.314
4	H	-0.314
5	O	-0.759
6	O	-0.759

	x	y	z
x	4.473	0.638	0.000
y	0.638	5.522	0.000
z	0.000	0.000	2.936

<r²>	73.886
(<r²>)^1/2	8.596

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: HF/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)