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	hartrees
Energy at 0K	-153.568619
Energy at 298.15K	-153.572554
HF Energy	-153.462037
Nuclear repulsion energy	68.824513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3186	3186	11.44	48.47	0.73	0.84
2	A'	3061	3061	3.44	132.48	0.01	0.02
3	A'	2993	2993	115.17	125.28	0.37	0.54
4	A'	1701	1701	90.89	2.56	0.57	0.72
5	A'	1525	1525	25.10	24.89	0.71	0.83
6	A'	1456	1456	24.38	9.27	0.70	0.82
7	A'	1451	1451	9.92	10.61	0.63	0.77
8	A'	1167	1167	26.11	4.24	0.50	0.66
9	A'	925	925	7.26	6.48	0.35	0.52
10	A'	512	512	13.48	1.92	0.53	0.69
11	A"	3128	3128	10.02	71.02	0.75	0.86
12	A"	1536	1536	13.93	18.41	0.75	0.86
13	A"	1167	1167	0.66	0.31	0.75	0.86
14	A"	814	814	2.01	8.31	0.75	0.86
15	A"	150	150	0.46	1.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.467	0.000
C2	-0.967	-0.688	0.000
O3	1.239	0.345	0.000
H4	-0.456	1.472	0.000
H5	-0.422	-1.633	0.000
H6	-1.616	-0.636	0.883
H7	-1.616	-0.636	-0.883

	C1	C2	O3	H4	H5	H6	H7
C1		1.5057	1.2447	1.1037	2.1422	2.1464	2.1464
C2	1.5057		2.4348	2.2192	1.0916	1.0970	1.0970
O3	1.2447	2.4348		2.0354	2.5823	3.1447	3.1447
H4	1.1037	2.2192	2.0354		3.1056	2.5630	2.5630
H5	2.1422	1.0916	2.5823	3.1056		1.7889	1.7889
H6	2.1464	1.0970	3.1447	2.5630	1.7889		1.7651
H7	2.1464	1.0970	3.1447	2.5630	1.7889	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.111	C1	C2	H6	110.125
C1	C2	H7	110.125	C2	C1	O3	124.293
C2	C1	H4	115.661	O3	C1	H4	120.046
H5	C2	H6	109.647	H5	C2	H7	109.647
H6	C2	H7	107.137

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP/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	0.242
2	C	-0.491
3	O	-0.384
4	H	0.117
5	H	0.178
6	H	0.169
7	H	0.169

	x	y	z	Total
	-2.936	-0.174	0.000	2.941
CHELPG
AIM
ESP

	x	y	z
x	4.447	0.039	-0.002
y	0.039	3.386	-0.000
z	-0.002	-0.000	2.428

<r²>	47.728
(<r²>)^1/2	6.909

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)