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	hartrees
Energy at 0K	-227.777392
Energy at 298.15K
HF Energy	-227.499890
Nuclear repulsion energy	102.022001

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	2981	2981	0.00	258.98	0.23	0.38
2	A_g	1774	1774	0.00	53.89	0.44	0.61
3	A_g	1384	1384	0.00	10.37	0.27	0.43
4	A_g	1084	1084	0.00	8.88	0.67	0.80
5	A_g	556	556	0.00	4.57	0.18	0.31
6	A_u	825	825	2.02	0.00	0.68	0.81
7	A_u	129	129	34.49	0.00	0.65	0.78
8	B_g	1087	1087	0.00	3.80	0.75	0.86
9	B_u	2976	2976	112.73	0.00	0.24	0.39
10	B_u	1766	1766	177.90	0.00	0.62	0.76
11	B_u	1343	1343	6.24	0.00	0.22	0.00
12	B_u	338	338	51.16	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.684
C2	0.328	-0.684
H3	-1.429	0.674
H4	1.429	-0.674
O5	0.328	1.696
O6	-0.328	-1.696

	C1	C2	H3	H4	O5	O6
C1		1.5177	1.1016	2.2210	1.2057	2.3805
C2	1.5177		2.2210	1.1016	2.3805	1.2057
H3	1.1016	2.2210		3.1605	2.0331	2.6134
H4	2.2210	1.1016	3.1605		2.6134	2.0331
O5	1.2057	2.3805	2.0331	2.6134		3.4552
O6	2.3805	1.2057	2.6134	2.0331	3.4552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.050	C1	C2	O6	121.450
C2	C1	H3	115.050	C2	C1	O5	121.450
H3	C1	O5	123.499	H4	C2	O6	123.499

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)