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	hartrees
Energy at 0K	-227.608877
Energy at 298.15K
HF Energy	-227.608877
Nuclear repulsion energy	100.884640

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	2857	2857	0.00	319.76	0.24	0.39
2	A_g	1722	1722	0.00	67.62	0.50	0.67
3	A_g	1317	1317	0.00	9.71	0.32	0.49
4	A_g	1032	1032	0.00	10.88	0.71	0.83
5	A_g	533	533	0.00	4.78	0.19	0.32
6	A_u	770	770	2.73	0.00	0.00	0.00
7	A_u	109	109	29.54	0.00	0.00	0.00
8	B_g	1030	1030	0.00	5.41	0.75	0.86
9	B_u	2852	2852	153.90	0.00	0.00	0.00
10	B_u	1728	1728	174.24	0.00	0.00	0.00
11	B_u	1272	1272	3.62	0.00	0.00	0.00
12	B_u	321	321	44.75	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.331	0.690
C2	0.331	-0.690
H3	-1.454	0.677
H4	1.454	-0.677
O5	0.331	1.714
O6	-0.331	-1.714

	C1	C2	H3	H4	O5	O6
C1		1.5306	1.1233	2.2486	1.2194	2.4043
C2	1.5306		2.2486	1.1233	2.4043	1.2194
H3	1.1233	2.2486		3.2083	2.0643	2.6422
H4	2.2486	1.1233	3.2083		2.6422	2.0643
O5	1.2194	2.4043	2.0643	2.6422		3.4918
O6	2.4043	1.2194	2.6422	2.0643	3.4918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.967	C1	C2	O6	121.516
C2	C1	H3	114.967	C2	C1	O5	121.516
H3	C1	O5	123.516	H4	C2	O6	123.516

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBEPBE/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	1.040
2	C	1.040
3	H	-0.539
4	H	-0.539
5	O	-0.500
6	O	-0.500

	x	y	z
x	5.481	0.518	0.000
y	0.518	6.518	0.000
z	0.000	0.000	3.252

<r²>	76.325
(<r²>)^1/2	8.736

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)