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	hartrees
Energy at 0K	-224.450341
Energy at 298.15K
HF Energy	-224.360479
Nuclear repulsion energy	98.065844

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	3245	3245	0.00	96.89	0.34	0.50
2	A_g	1785	1785	0.00	13.11	0.20	0.34
3	A_g	1449	1449	0.00	18.13	0.74	0.85
4	A_g	1049	1049	0.00	8.36	0.58	0.73
5	A_g	544	544	0.00	4.07	0.43	0.60
6	A_u	775	775	4.53	0.00	0.00	0.00
7	A_u	141	141	8.93	0.00	0.00	0.00
8	B_g	1001	1001	0.00	2.97	0.75	0.86
9	B_u	3247	3247	55.88	0.00	0.00	0.00
10	B_u	1748	1748	12.32	0.00	0.00	0.00
11	B_u	1408	1408	37.06	0.00	0.00	0.00
12	B_u	320	320	17.81	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.333	0.712
C2	0.333	-0.712
H3	-1.456	0.683
H4	1.456	-0.683
O5	0.333	1.779
O6	-0.333	-1.779

	C1	C2	H3	H4	O5	O6
C1		1.5714	1.1239	2.2684	1.2573	2.4903
C2	1.5714		2.2684	1.1239	2.4903	1.2573
H3	1.1239	2.2684		3.2170	2.0978	2.7058
H4	2.2684	1.1239	3.2170		2.7058	2.0978
O5	1.2573	2.4903	2.0978	2.7058		3.6188
O6	2.4903	1.2573	2.7058	2.0978	3.6188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	113.588	C1	C2	O6	122.990
C2	C1	H3	113.588	C2	C1	O5	122.990
H3	C1	O5	123.421	H4	C2	O6	123.421

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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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All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)