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	hartrees
Energy at 0K	-153.743781
Energy at 298.15K	-153.738931
HF Energy	-153.842966
Nuclear repulsion energy	69.646272

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'	3149	3039	9.41	48.14	0.71	0.83
2	A'	3029	2923	1.96	120.33	0.01	0.02
3	A'	2864	2764	127.59	121.13	0.34	0.51
4	A'	1840	1775	157.79	7.39	0.47	0.64
5	A'	1460	1409	15.73	19.94	0.67	0.80
6	A'	1431	1381	10.62	6.46	0.64	0.78
7	A'	1374	1326	19.13	5.58	0.73	0.84
8	A'	1126	1086	24.83	3.07	0.40	0.57
9	A'	885	854	8.83	5.74	0.34	0.51
10	A'	502	485	12.51	1.02	0.42	0.59
11	A"	3088	2980	7.19	65.35	0.75	0.86
12	A"	1472	1420	7.27	11.94	0.75	0.86
13	A"	1138	1099	1.02	1.27	0.75	0.86
14	A"	773	746	0.60	5.55	0.75	0.86
15	A"	170	164	0.43	0.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.929	-0.725	0.000
O3	1.202	0.394	0.000
H4	-0.515	1.451	0.000
H5	-0.361	-1.657	0.000
H6	-1.583	-0.682	0.879
H7	-1.583	-0.682	-0.879

	C1	C2	O3	H4	H5	H6	H7
C1		1.5073	1.2039	1.1148	2.1497	2.1420	2.1420
C2	1.5073		2.4066	2.2149	1.0913	1.0968	1.0968
O3	1.2039	2.4066		2.0162	2.5786	3.1124	3.1124
H4	1.1148	2.2149	2.0162		3.1117	2.5422	2.5422
H5	2.1497	1.0913	2.5786	3.1117		1.7936	1.7936
H6	2.1420	1.0968	3.1124	2.5422	1.7936		1.7584
H7	2.1420	1.0968	3.1124	2.5422	1.7936	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.346	C1	C2	H6	109.803
C1	C2	H7	109.803	C2	C1	O3	124.774
C2	C1	H4	114.288	O3	C1	H4	120.939
H5	C2	H6	110.037	H5	C2	H7	110.037
H6	C2	H7	106.748

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: G4

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	C	0.172
2	C	-0.450
3	O	-0.226
4	H	0.072
5	H	0.146
6	H	0.143
7	H	0.143

	x	y	z	Total
	-2.547	-0.334	0.000	2.568
CHELPG
AIM
ESP

<r²>	46.740
(<r²>)^1/2	6.837

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: G4

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)