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	hartrees
Energy at 0K	-227.657208
Energy at 298.15K
HF Energy	-227.657208
Nuclear repulsion energy	101.189290

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	2846	2815	0.00	307.74	0.26	0.42
2	A_g	1734	1715	0.00	59.64	0.52	0.69
3	A_g	1341	1326	0.00	13.70	0.47	0.64
4	A_g	1021	1010	0.00	12.57	0.74	0.85
5	A_g	532	526	0.00	4.67	0.36	0.53
6	A_u	778	769	1.89	0.00	0.00	0.00
7	A_u	118	117	28.73	0.00	0.00	0.00
8	B_g	1028	1016	0.00	9.04	0.75	0.86
9	B_u	2841	2810	167.81	0.00	0.00	0.00
10	B_u	1741	1722	169.22	0.00	0.00	0.00
11	B_u	1295	1280	4.42	0.00	0.00	0.00
12	B_u	326	322	45.57	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.329	0.691
C2	0.329	-0.691
H3	-1.447	0.677
H4	1.447	-0.677
O5	0.329	1.711
O6	-0.329	-1.711

	C1	C2	H3	H4	O5	O6
C1		1.5312	1.1180	2.2414	1.2132	2.4025
C2	1.5312		2.2414	1.1180	2.4025	1.2132
H3	1.1180	2.2414		3.1943	2.0547	2.6366
H4	2.2414	1.1180	3.1943		2.6366	2.0547
O5	1.2132	2.4025	2.0547	2.6366		3.4847
O6	2.4025	1.2132	2.6366	2.0547	3.4847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.676	C1	C2	O6	121.762
C2	C1	H3	114.676	C2	C1	O5	121.762
H3	C1	O5	123.563	H4	C2	O6	123.563

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBEPBE/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	0.099
2	C	0.099
3	H	0.085
4	H	0.085
5	O	-0.184
6	O	-0.184

	x	y	z
x	4.776	0.624	0.000
y	0.624	5.821	0.000
z	0.000	0.000	2.405

<r²>	76.011
(<r²>)^1/2	8.718

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)