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	hartrees
Energy at 0K	-227.704550
Energy at 298.15K
HF Energy	-227.704550
Nuclear repulsion energy	100.510501

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	3081	3081	0.00	208.04	0.26	0.41
2	A_g	1762	1762	0.00	57.63	0.35	0.52
3	A_g	1403	1403	0.00	17.51	0.55	0.71
4	A_g	1087	1087	0.00	12.56	0.72	0.84
5	A_g	567	567	0.00	4.98	0.40	0.57
6	A_u	854	854	9.86	0.00	0.00	0.00
7	A_u	156	156	41.92	0.00	0.00	0.00
8	B_g	1083	1083	0.00	4.00	0.75	0.86
9	B_u	3081	3081	112.56	0.00	0.00	0.00
10	B_u	1726	1726	156.48	0.00	0.00	0.00
11	B_u	1374	1374	4.33	0.00	0.00	0.00
12	B_u	341	341	60.54	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.334	0.684
C2	0.334	-0.684
H3	-1.435	0.672
H4	1.435	-0.672
O5	0.334	1.723
O6	-0.334	-1.723

	C1	C2	H3	H4	O5	O6
C1		1.5227	1.1017	2.2290	1.2347	2.4076
C2	1.5227		2.2290	1.1017	2.4076	1.2347
H3	1.1017	2.2290		3.1694	2.0576	2.6364
H4	2.2290	1.1017	3.1694		2.6364	2.0576
O5	1.2347	2.4076	2.0576	2.6364		3.5104
O6	2.4076	1.2347	2.6364	2.0576	3.5104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.341	C1	C2	O6	121.301
C2	C1	H3	115.341	C2	C1	O5	121.301
H3	C1	O5	123.358	H4	C2	O6	123.358

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: wB97X-D/SDD

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	-0.018
2	C	-0.018
3	H	0.208
4	H	0.208
5	O	-0.190
6	O	-0.190

	x	y	z
x	3.549	0.890	0.000
y	0.890	5.105	0.000
z	0.000	0.000	1.732

<r²>	76.770
(<r²>)^1/2	8.762

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)