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	hartrees
Energy at 0K	-152.920202
Energy at 298.15K
HF Energy	-152.920202
Nuclear repulsion energy	69.008118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3052	7.54
2	A'	3051	2933	0.90
3	A'	2905	2793	130.62
4	A'	1762	1694	93.79
5	A'	1512	1453	25.09
6	A'	1454	1397	2.71
7	A'	1423	1368	44.55
8	A'	1135	1091	30.50
9	A'	887	853	12.76
10	A'	494	475	10.63
11	A"	3110	2990	4.36
12	A"	1532	1473	16.42
13	A"	1161	1116	1.72
14	A"	816	785	4.63
15	A"	165	159	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	-0.950	-0.714	0.000
O3	1.227	0.383	0.000
H4	-0.520	1.440	0.000
H5	-0.390	-1.652	0.000
H6	-1.600	-0.664	0.884
H7	-1.600	-0.664	-0.884

	C1	C2	O3	H4	H5	H6	H7
C1		1.5105	1.2290	1.1091	2.1477	2.1463	2.1463
C2	1.5105		2.4377	2.1965	1.0923	1.0986	1.0986
O3	1.2290	2.4377		2.0413	2.5990	3.1415	3.1415
H4	1.1091	2.1965	2.0413		3.0944	2.5250	2.5250
H5	2.1477	1.0923	2.5990	3.0944		1.7949	1.7949
H6	2.1463	1.0986	3.1415	2.5250	1.7949		1.7686
H7	2.1463	1.0986	3.1415	2.5250	1.7949	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.168	C1	C2	H6	109.683
C1	C2	H7	109.683	C2	C1	O3	125.390
C2	C1	H4	113.064	O3	C1	H4	121.546
H5	C2	H6	110.023	H5	C2	H7	110.023
H6	C2	H7	107.212

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3PW91/3-21G

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	0.236
2	C	-0.730
3	O	-0.413
4	H	0.173
5	H	0.249
6	H	0.242
7	H	0.242

	x	y	z	Total
	-2.597	-0.296	0.000	2.614
CHELPG
AIM
ESP

	x	y	z
x	4.084	0.103	0.000
y	0.103	3.309	0.000
z	0.000	0.000	2.273

<r²>	47.434
(<r²>)^1/2	6.887

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)