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	hartrees
Energy at 0K	-227.666758
Energy at 298.15K
HF Energy	-227.445006
Nuclear repulsion energy	101.398264

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	2995	2995	0.00	267.59	0.24	0.38
2	A_g	1758	1758	0.00	54.68	0.44	0.61
3	A_g	1368	1368	0.00	10.75	0.27	0.43
4	A_g	1086	1086	0.00	9.24	0.66	0.79
5	A_g	556	556	0.00	4.85	0.18	0.31
6	A_u	818	818	2.34	0.00	0.00	0.00
7	A_u	130	130	34.46	0.00	0.00	0.00
8	B_g	1074	1074	0.00	4.01	0.75	0.86
9	B_u	2991	2991	113.90	0.00	0.20	0.33
10	B_u	1746	1746	173.82	0.00	0.00	0.00
11	B_u	1328	1328	5.83	0.00	0.12	0.21
12	B_u	338	338	50.81	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.686
C2	0.330	-0.686
H3	-1.441	0.678
H4	1.441	-0.678
O5	0.330	1.705
O6	-0.330	-1.705

	C1	C2	H3	H4	O5	O6
C1		1.5231	1.1103	2.2356	1.2148	2.3914
C2	1.5231		2.2356	1.1103	2.3914	1.2148
H3	1.1103	2.2356		3.1846	2.0477	2.6292
H4	2.2356	1.1103	3.1846		2.6292	2.0477
O5	1.2148	2.3914	2.0477	2.6292		3.4742
O6	2.3914	1.2148	2.6292	2.0477	3.4742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.298	C1	C2	O6	121.319
C2	C1	H3	115.298	C2	C1	O5	121.319
H3	C1	O5	123.384	H4	C2	O6	123.384

All results from a given calculation for C₂H₂O₂ (Ethanedial)

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

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-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)