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	hartrees
Energy at 0K	-226.461886
Energy at 298.15K
HF Energy	-226.461886
Nuclear repulsion energy	101.235433

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	3011	2881	0.00	204.93	0.28	0.44
2	A_g	1759	1683	0.00	34.53	0.54	0.70
3	A_g	1395	1335	0.00	15.22	0.58	0.74
4	A_g	1034	989	0.00	9.32	0.72	0.84
5	A_g	555	531	0.00	4.76	0.36	0.53
6	A_u	873	835	5.30	0.00	0.00	0.00
7	A_u	205	196	25.60	0.00	0.00	0.00
8	B_g	1123	1075	0.00	9.25	0.75	0.86
9	B_u	3011	2881	136.83	0.00	0.00	0.00
10	B_u	1750	1674	90.62	0.00	0.00	0.00
11	B_u	1356	1297	2.75	0.00	0.00	0.00
12	B_u	309	296	48.57	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.681
C2	0.327	-0.681
H3	-1.426	0.628
H4	1.426	-0.628
O5	0.327	1.715
O6	-0.327	-1.715

	C1	C2	H3	H4	O5	O6
C1		1.5109	1.0997	2.1883	1.2241	2.3957
C2	1.5109		2.1883	1.0997	2.3957	1.2241
H3	1.0997	2.1883		3.1166	2.0627	2.5881
H4	2.1883	1.0997	3.1166		2.5881	2.0627
O5	1.2241	2.3957	2.0627	2.5881		3.4918
O6	2.3957	1.2241	2.5881	2.0627	3.4918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.964	C1	C2	O6	121.963
C2	C1	H3	112.964	C2	C1	O5	121.963
H3	C1	O5	125.072	H4	C2	O6	125.072

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B1B95/3-21G

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	0.180
2	C	0.180
3	H	0.216
4	H	0.216
5	O	-0.395
6	O	-0.395

	x	y	z
x	3.569	0.605	0.000
y	0.605	4.521	0.000
z	0.000	0.000	1.397

<r²>	75.516
(<r²>)^1/2	8.690

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)