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	hartrees
Energy at 0K	-153.075689
Energy at 298.15K
HF Energy	-153.075689
Nuclear repulsion energy	70.040414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	3054	2.98
2	A'	2961	2928	0.37
3	A'	2761	2731	130.45
4	A'	1811	1791	175.07
5	A'	1378	1363	21.23
6	A'	1360	1345	12.85
7	A'	1298	1284	53.19
8	A'	1102	1090	21.21
9	A'	879	870	6.18
10	A'	494	488	12.79
11	A"	3031	2998	0.33
12	A"	1384	1369	13.62
13	A"	1085	1073	0.58
14	A"	733	725	2.09
15	A"	165	163	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.454	0.000
C2	-0.926	-0.699	0.000
O3	1.200	0.367	0.000
H4	-0.498	1.463	0.000
H5	-0.370	-1.644	0.000
H6	-1.588	-0.642	0.880
H7	-1.588	-0.642	-0.880

	C1	C2	O3	H4	H5	H6	H7
C1		1.4790	1.2032	1.1253	2.1304	2.1202	2.1202
C2	1.4790		2.3789	2.2039	1.0966	1.1021	1.1021
O3	1.2032	2.3789		2.0209	2.5519	3.0928	3.0928
H4	1.1253	2.2039	2.0209		3.1096	2.5280	2.5280
H5	2.1304	1.0966	2.5519	3.1096		1.8059	1.8059
H6	2.1202	1.1021	3.0928	2.5280	1.8059		1.7591
H7	2.1202	1.1021	3.0928	2.5280	1.8059	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.743	C1	C2	H6	109.600
C1	C2	H7	109.600	C2	C1	O3	124.663
C2	C1	H4	114.945	O3	C1	H4	120.392
H5	C2	H6	110.441	H5	C2	H7	110.441
H6	C2	H7	105.899

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: LSDA/cc-pVTZ

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	0.087
2	C	-0.298
3	O	-0.204
4	H	0.046
5	H	0.123
6	H	0.123
7	H	0.123

	x	y	z	Total
	-2.718	-0.382	0.000	2.745
CHELPG
AIM
ESP

	x	y	z
x	5.159	0.172	0.000
y	0.172	4.547	0.000
z	0.000	0.000	3.255

<r²>	46.416
(<r²>)^1/2	6.813

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)