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	hartrees
Energy at 0K	-303.148099
Energy at 298.15K
HF Energy	-303.148099
Nuclear repulsion energy	157.324750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	2917	2910	96.41	138.09	0.29	0.45
2	A₁	1821	1817	23.57	37.48	0.18	0.30
3	A₁	1396	1393	0.18	3.42	0.38	0.55
4	A₁	1054	1051	97.04	4.00	0.20	0.34
5	A₁	499	498	0.00	12.74	0.31	0.47
6	A₁	260	260	12.62	0.75	0.33	0.49
7	A₂	973	970	0.00	0.80	0.75	0.86
8	A₂	168	168	0.00	0.51	0.75	0.86
9	B₁	980	977	0.03	2.62	0.75	0.86
10	B₁	127	127	3.95	0.13	0.75	0.86
11	B₂	2896	2888	0.58	1.83	0.75	0.86
12	B₂	1747	1742	628.57	2.72	0.75	0.86
13	B₂	1347	1344	6.05	7.60	0.75	0.86
14	B₂	936	933	649.55	2.84	0.75	0.86
15	B₂	679	677	53.25	0.10	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.395
C2	1.202	-0.327
C3	-1.202	-0.327
O4	2.264	0.226
O5	-2.264	0.226
H6	1.052	-1.425
H7	-1.052	-1.425

	O1	C2	C3	O4	O5	H6	H7
O1		1.4024	1.4024	2.2701	2.2701	2.1023	2.1023
C2	1.4024		2.4039	1.1976	3.5098	1.1078	2.5071
C3	1.4024	2.4039		3.5098	1.1976	2.5071	1.1078
O4	2.2701	1.1976	3.5098		4.5277	2.0482	3.7044
O5	2.2701	3.5098	1.1976	4.5277		3.7044	2.0482
H6	2.1023	1.1078	2.5071	2.0482	3.7044		2.1043
H7	2.1023	2.5071	1.1078	3.7044	2.0482	2.1043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.456	O1	C2	H6	113.237
O1	C3	O5	121.456	C2	O1	C3	117.981
O4	C2	H6	125.308

All results from a given calculation for CHOOCHO (diformyl ether)

using model chemistry: BLYP/TZVP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.097
2	C	0.193
3	C	0.193
4	O	-0.216
5	O	-0.216
6	H	0.071
7	H	0.071

	x	y	z	Total
	0.000	0.000	-3.371	3.371
CHELPG
AIM
ESP

<r²>	128.267
(<r²>)^1/2	11.325