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	hartrees
Energy at 0K	-227.775051
Energy at 298.15K
HF Energy	-227.775051
Nuclear repulsion energy	102.103039

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	2986	2986	0.00	267.57	0.24	0.38
2	A_g	1834	1834	0.00	61.06	0.46	0.63
3	A_g	1368	1368	0.00	8.83	0.31	0.48
4	A_g	1087	1087	0.00	9.49	0.68	0.81
5	A_g	560	560	0.00	4.18	0.19	0.32
6	A_u	812	812	2.14	0.00	0.00	0.00
7	A_u	128	128	34.10	0.00	0.00	0.00
8	B_g	1081	1081	0.00	4.11	0.75	0.86
9	B_u	2983	2983	119.24	0.00	0.00	0.00
10	B_u	1828	1828	207.41	0.00	0.00	0.00
11	B_u	1323	1323	7.53	0.00	0.00	0.00
12	B_u	328	328	51.25	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.329	0.684
C2	0.329	-0.684
H3	-1.438	0.677
H4	1.438	-0.677
O5	0.329	1.692
O6	-0.329	-1.692

	C1	C2	H3	H4	O5	O6
C1		1.5182	1.1097	2.2303	1.2031	2.3764
C2	1.5182		2.2303	1.1097	2.3764	1.2031
H3	1.1097	2.2303		3.1791	2.0377	2.6160
H4	2.2303	1.1097	3.1791		2.6160	2.0377
O5	1.2031	2.3764	2.0377	2.6160		3.4474
O6	2.3764	1.2031	2.6160	2.0377	3.4474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.260	C1	C2	O6	121.249
C2	C1	H3	115.260	C2	C1	O5	121.249
H3	C1	O5	123.491	H4	C2	O6	123.491

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B1B95/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	1.047
2	C	1.047
3	H	-0.541
4	H	-0.541
5	O	-0.506
6	O	-0.506

	x	y	z
x	4.996	0.548	0.000
y	0.548	6.026	0.000
z	0.000	0.000	3.084

<r²>	74.725
(<r²>)^1/2	8.644

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)