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	hartrees
Energy at 0K	-227.623566
Energy at 298.15K
HF Energy	-227.623566
Nuclear repulsion energy	101.947309

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	2975	2975	0.00	270.65	0.24	0.38
2	A_g	1827	1827	0.00	62.87	0.46	0.63
3	A_g	1366	1366	0.00	8.87	0.31	0.47
4	A_g	1088	1088	0.00	9.32	0.69	0.82
5	A_g	561	561	0.00	4.15	0.19	0.31
6	A_u	812	812	2.18	0.00	0.00	0.00
7	A_u	127	127	34.15	0.00	0.00	0.00
8	B_g	1082	1082	0.00	4.18	0.75	0.86
9	B_u	2972	2972	120.87	0.00	0.00	0.00
10	B_u	1821	1821	205.39	0.00	0.00	0.00
11	B_u	1321	1321	6.32	0.00	0.00	0.00
12	B_u	334	334	51.22	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.329	0.685
C2	0.329	-0.685
H3	-1.441	0.676
H4	1.441	-0.676
O5	0.329	1.695
O6	-0.329	-1.695

	C1	C2	H3	H4	O5	O6
C1		1.5198	1.1127	2.2327	1.2048	2.3801
C2	1.5198		2.2327	1.1127	2.3801	1.2048
H3	1.1127	2.2327		3.1838	2.0424	2.6188
H4	2.2327	1.1127	3.1838		2.6188	2.0424
O5	1.2048	2.3801	2.0424	2.6188		3.4530
O6	2.3801	1.2048	2.6188	2.0424	3.4530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.141	C1	C2	O6	121.315
C2	C1	H3	115.141	C2	C1	O5	121.315
H3	C1	O5	123.544	H4	C2	O6	123.544

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: HSEh1PBE/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	1.012
2	C	1.012
3	H	-0.461
4	H	-0.461
5	O	-0.551
6	O	-0.551

	x	y	z
x	5.048	0.554	0.000
y	0.554	6.075	0.000
z	0.000	0.000	3.112

<r²>	74.957
(<r²>)^1/2	8.658

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)