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	hartrees
Energy at 0K	-153.808098
Energy at 298.15K
HF Energy	-153.808098
Nuclear repulsion energy	69.787314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3040	12.96
2	A'	3037	2923	2.83
3	A'	2880	2773	152.66
4	A'	1844	1775	183.58
5	A'	1472	1417	25.30
6	A'	1436	1382	13.28
7	A'	1382	1331	30.18
8	A'	1134	1092	25.56
9	A'	892	859	7.81
10	A'	508	489	13.12
11	A"	3098	2983	10.04
12	A"	1479	1424	13.44
13	A"	1136	1094	0.94
14	A"	773	744	1.28
15	A"	154	149	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	-0.929	-0.720	0.000
O3	1.200	0.390	0.000
H4	-0.502	1.454	0.000
H5	-0.364	-1.653	0.000
H6	-1.583	-0.680	0.878
H7	-1.583	-0.680	-0.878

	C1	C2	O3	H4	H5	H6	H7
C1		1.5014	1.2024	1.1141	2.1439	2.1390	2.1390
C2	1.5014		2.4010	2.2157	1.0901	1.0958	1.0958
O3	1.2024	2.4010		2.0079	2.5733	3.1084	3.1084
H4	1.1141	2.2157	2.0079		3.1102	2.5483	2.5483
H5	2.1439	1.0901	2.5733	3.1102		1.7895	1.7895
H6	2.1390	1.0958	3.1084	2.5483	1.7895		1.7563
H7	2.1390	1.0958	3.1084	2.5483	1.7895	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.633	C1	C2	H6	109.906
C1	C2	H7	109.906	C2	C1	O3	124.876
C2	C1	H4	115.002	O3	C1	H4	120.122
H5	C2	H6	109.893	H5	C2	H7	109.893
H6	C2	H7	106.524

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3PW91/6-311G*

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	0.125
2	C	-0.725
3	O	-0.283
4	H	0.153
5	H	0.248
6	H	0.242
7	H	0.242

	x	y	z	Total
	-2.675	-0.298	0.000	2.691
CHELPG
AIM
ESP

	x	y	z
x	4.596	0.129	0.000
y	0.129	3.896	0.000
z	0.000	0.000	2.766

<r²>	46.752
(<r²>)^1/2	6.838

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)