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	hartrees
Energy at 0K	-227.729456
Energy at 298.15K
HF Energy	-227.729456
Nuclear repulsion energy	101.766646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2971	2847	0.00
2	A_g	1838	1761	0.00
3	A_g	1382	1324	0.00
4	A_g	1077	1033	0.00
5	A_g	557	534	0.00
6	A_u	814	780	1.25
7	A_u	143	137	29.57
8	B_g	1072	1027	0.00
9	B_u	2965	2842	147.19
10	B_u	1833	1757	166.08
11	B_u	1337	1282	8.72
12	B_u	326	313	50.40

Atom	x (Å)	y (Å)
C1	-0.329	0.686
C2	0.329	-0.686
H3	-1.438	0.669
H4	1.438	-0.669
O5	0.329	1.700
O6	-0.329	-1.700

	C1	C2	H3	H4	O5	O6
C1		1.5222	1.1095	2.2273	1.2078	2.3859
C2	1.5222		2.2273	1.1095	2.3859	1.2078
H3	1.1095	2.2273		3.1727	2.0454	2.6158
H4	2.2273	1.1095	3.1727		2.6158	2.0454
O5	1.2078	2.3859	2.0454	2.6158		3.4620
O6	2.3859	1.2078	2.6158	2.0454	3.4620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.718	C1	C2	O6	121.414
C2	C1	H3	114.718	C2	C1	O5	121.414
H3	C1	O5	123.869	H4	C2	O6	123.869

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3PW91/6-31G**

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	0.224
2	C	0.224
3	H	0.132
4	H	0.132
5	O	-0.355
6	O	-0.355

	x	y	z
x	4.050	0.553	0.000
y	0.553	4.996	0.000
z	0.000	0.000	1.881

<r²>	74.753
(<r²>)^1/2	8.646

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)