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	hartrees
Energy at 0K	-227.630271
Energy at 298.15K
HF Energy	-227.421516
Nuclear repulsion energy	101.436039

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	3028	2884	0.00	248.14	0.27	0.43
2	A_g	1779	1694	0.00	56.55	0.43	0.60
3	A_g	1391	1324	0.00	11.14	0.39	0.56
4	A_g	1093	1041	0.00	9.82	0.68	0.81
5	A_g	560	533	0.00	4.33	0.28	0.44
6	A_u	820	781	2.79	0.00	0.00	0.00
7	A_u	132	125	37.93	0.00	0.00	0.00
8	B_g	1073	1022	0.00	6.92	0.75	0.86
9	B_u	3025	2881	109.20	0.00	0.28	0.43
10	B_u	1764	1680	173.66	0.00	0.00	0.00
11	B_u	1351	1286	7.32	0.00	0.00	0.00
12	B_u	341	325	53.78	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.331	0.684
C2	0.331	-0.684
H3	-1.435	0.678
H4	1.435	-0.678
O5	0.331	1.705
O6	-0.331	-1.705

	C1	C2	H3	H4	O5	O6
C1		1.5204	1.1037	2.2302	1.2167	2.3891
C2	1.5204		2.2302	1.1037	2.3891	1.2167
H3	1.1037	2.2302		3.1737	2.0429	2.6258
H4	2.2302	1.1037	3.1737		2.6258	2.0429
O5	1.2167	2.3891	2.0429	2.6258		3.4734
O6	2.3891	1.2167	2.6258	2.0429	3.4734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.490	C1	C2	O6	121.188
C2	C1	H3	115.490	C2	C1	O5	121.188
H3	C1	O5	123.322	H4	C2	O6	123.322

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B2PLYP/6-31+G**

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	0.181
2	C	0.181
3	H	0.155
4	H	0.155
5	O	-0.336
6	O	-0.336

	x	y	z
x	4.589	0.770	0.000
y	0.770	5.851	0.000
z	0.000	0.000	2.476

<r²>	75.770
(<r²>)^1/2	8.705

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)