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	hartrees
Energy at 0K	-153.056928
Energy at 298.15K
HF Energy	-153.056928
Nuclear repulsion energy	69.933885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3052	3.61
2	A'	2963	2926	0.20
3	A'	2757	2723	144.24
4	A'	1819	1796	174.79
5	A'	1382	1365	22.65
6	A'	1363	1346	15.40
7	A'	1297	1281	56.60
8	A'	1099	1085	22.34
9	A'	877	866	5.72
10	A'	494	488	12.56
11	A"	3035	2997	0.80
12	A"	1389	1372	17.25
13	A"	1087	1074	1.02
14	A"	738	729	2.27
15	A"	164	162	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.455	0.000
C2	-0.927	-0.704	0.000
O3	1.200	0.372	0.000
H4	-0.505	1.463	0.000
H5	-0.362	-1.645	0.000
H6	-1.588	-0.652	0.882
H7	-1.588	-0.652	-0.882

	C1	C2	O3	H4	H5	H6	H7
C1		1.4836	1.2033	1.1273	2.1313	2.1276	2.1276
C2	1.4836		2.3838	2.2070	1.0983	1.1036	1.1036
O3	1.2033	2.3838		2.0245	2.5517	3.0992	3.0992
H4	1.1273	2.2070	2.0245		3.1115	2.5346	2.5346
H5	2.1313	1.0983	2.5517	3.1115		1.8079	1.8079
H6	2.1276	1.1036	3.0992	2.5346	1.8079		1.7636
H7	2.1276	1.1036	3.0992	2.5346	1.8079	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.386	C1	C2	H6	109.764
C1	C2	H7	109.764	C2	C1	O3	124.708
C2	C1	H4	114.724	O3	C1	H4	120.568
H5	C2	H6	110.383	H5	C2	H7	110.383
H6	C2	H7	106.073

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: LSDA/6-311G**

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	0.086
2	C	-0.455
3	O	-0.240
4	H	0.090
5	H	0.172
6	H	0.173
7	H	0.173

	x	y	z	Total
	-2.652	-0.354	0.000	2.675
CHELPG
AIM
ESP

	x	y	z
x	4.849	0.132	0.000
y	0.132	4.246	0.000
z	0.000	0.000	2.924

<r²>	46.511
(<r²>)^1/2	6.820

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: LSDA/6-311G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)