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	hartrees
Energy at 0K	-153.770183
Energy at 298.15K
HF Energy	-153.770183
Nuclear repulsion energy	69.585479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3044	8.61
2	A'	3055	2922	2.03
3	A'	2910	2784	139.35
4	A'	1857	1777	160.68
5	A'	1484	1420	18.62
6	A'	1444	1382	12.96
7	A'	1396	1336	23.65
8	A'	1138	1089	25.30
9	A'	899	860	7.71
10	A'	507	485	12.81
11	A"	3121	2985	6.99
12	A"	1494	1429	11.03
13	A"	1142	1092	1.61
14	A"	776	743	1.25
15	A"	151	144	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.934	-0.717	0.000
O3	1.206	0.384	0.000
H4	-0.502	1.457	0.000
H5	-0.370	-1.652	0.000
H6	-1.588	-0.673	0.881
H7	-1.588	-0.673	-0.881

	C1	C2	O3	H4	H5	H6	H7
C1		1.5042	1.2089	1.1140	2.1462	2.1414	2.1414
C2	1.5042		2.4069	2.2163	1.0922	1.0977	1.0977
O3	1.2089	2.4069		2.0171	2.5747	3.1147	3.1147
H4	1.1140	2.2163	2.0171		3.1116	2.5478	2.5478
H5	2.1462	1.0922	2.5747	3.1116		1.7939	1.7939
H6	2.1414	1.0977	3.1147	2.5478	1.7939		1.7612
H7	2.1414	1.0977	3.1147	2.5478	1.7939	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.504	C1	C2	H6	109.790
C1	C2	H7	109.790	C2	C1	O3	124.678
C2	C1	H4	114.847	O3	C1	H4	120.475
H5	C2	H6	110.001	H5	C2	H7	110.001
H6	C2	H7	106.680

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3PW91/6-31G*

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	0.249
2	C	-0.595
3	O	-0.378
4	H	0.123
5	H	0.207
6	H	0.197
7	H	0.197

	x	y	z	Total
	-2.656	-0.310	0.000	2.674
CHELPG
AIM
ESP	-2.662	-0.306	0.000	2.679

	x	y	z
x	4.380	0.114	0.000
y	0.114	3.637	0.000
z	0.000	0.000	2.574

<r²>	46.734
(<r²>)^1/2	6.836

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)