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	hartrees
Energy at 0K	-153.024330
Energy at 298.15K
HF Energy	-153.024330
Nuclear repulsion energy	69.665657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3062	2.78
2	A'	2974	2929	0.43
3	A'	2802	2760	126.72
4	A'	1806	1779	198.16
5	A'	1388	1368	25.08
6	A'	1363	1343	18.05
7	A'	1308	1288	53.54
8	A'	1103	1087	21.89
9	A'	883	870	5.47
10	A'	494	487	11.86
11	A"	3050	3004	0.37
12	A"	1395	1375	18.83
13	A"	1082	1066	0.46
14	A"	736	725	2.90
15	A"	153	150	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.456	0.000
C2	-0.936	-0.696	0.000
O3	1.210	0.361	0.000
H4	-0.485	1.472	0.000
H5	-0.385	-1.649	0.000
H6	-1.598	-0.635	0.883
H7	-1.598	-0.635	-0.883

	C1	C2	O3	H4	H5	H6	H7
C1		1.4838	1.2139	1.1262	2.1393	2.1272	2.1272
C2	1.4838		2.3920	2.2144	1.1004	1.1057	1.1057
O3	1.2139	2.3920		2.0269	2.5658	3.1081	3.1081
H4	1.1262	2.2144	2.0269		3.1224	2.5420	2.5420
H5	2.1393	1.1004	2.5658	3.1224		1.8105	1.8105
H6	2.1272	1.1057	3.1081	2.5420	1.8105		1.7664
H7	2.1272	1.1057	3.1081	2.5420	1.8105	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.885	C1	C2	H6	109.602
C1	C2	H7	109.602	C2	C1	O3	124.616
C2	C1	H4	115.401	O3	C1	H4	119.984
H5	C2	H6	110.307	H5	C2	H7	110.307
H6	C2	H7	106.021

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: LSDA/6-31+G**

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	0.195
2	C	-0.639
3	O	-0.340
4	H	0.136
5	H	0.221
6	H	0.213
7	H	0.213

	x	y	z	Total
	-2.973	-0.365	0.000	2.995
CHELPG
AIM
ESP

	x	y	z
x	5.465	0.174	0.000
y	0.174	4.455	0.000
z	0.000	0.000	3.193

<r²>	46.907
(<r²>)^1/2	6.849

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)