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	hartrees
Energy at 0K	-28.914424
Energy at 298.15K
HF Energy	-28.914424
Nuclear repulsion energy	39.133222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	3017	42.37
2	A'	3242	2922	94.23
3	A'	3217	2899	31.54
4	A'	1872	1688	185.61
5	A'	1605	1446	26.87
6	A'	1555	1402	19.75
7	A'	1520	1370	10.97
8	A'	1247	1124	27.23
9	A'	988	891	1.97
10	A'	533	480	23.91
11	A"	3292	2967	45.73
12	A"	1612	1453	18.45
13	A"	1249	1126	0.11
14	A"	864	779	1.83
15	A"	150	136	3.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.487	0.000
C2	-0.883	-0.748	0.000
O3	1.228	0.453	0.000
H4	-0.509	1.455	0.000
H5	-0.273	-1.646	0.000
H6	-1.528	-0.742	0.880
H7	-1.528	-0.742	-0.880

	C1	C2	O3	H4	H5	H6	H7
C1		1.5179	1.2285	1.0935	2.1504	2.1493	2.1493
C2	1.5179		2.4280	2.2340	1.0857	1.0910	1.0910
O3	1.2285	2.4280		2.0058	2.5796	3.1296	3.1296
H4	1.0935	2.2340	2.0058		3.1097	2.5765	2.5765
H5	2.1504	1.0857	2.5796	3.1097		1.7793	1.7793
H6	2.1493	1.0910	3.1296	2.5765	1.7793		1.7598
H7	2.1493	1.0910	3.1296	2.5765	1.7793	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.260	C1	C2	H6	109.854
C1	C2	H7	109.854	C2	C1	O3	123.929
C2	C1	H4	116.683	O3	C1	H4	119.387
H5	C2	H6	109.657	H5	C2	H7	109.657
H6	C2	H7	107.514

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: HF/CEP-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	-0.055
2	C	-0.238
3	O	-0.235
4	H	0.138
5	H	0.149
6	H	0.120
7	H	0.120

	x	y	z	Total
	-3.738	-0.304	0.000	3.751
CHELPG
AIM
ESP

	x	y	z
x	4.255	0.199	0.000
y	0.199	2.986	0.000
z	0.000	0.000	2.372

<r²>	41.163
(<r²>)^1/2	6.416

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)