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	hartrees
Energy at 0K	-153.899699
Energy at 298.15K	-153.903602
HF Energy	-153.899699
Nuclear repulsion energy	69.705172

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'	3139	3139	11.38	48.40	0.68	0.81
2	A'	3020	3020	2.87	172.71	0.01	0.02
3	A'	2867	2867	128.87	158.37	0.32	0.48
4	A'	1794	1794	178.04	9.90	0.59	0.74
5	A'	1469	1469	21.20	12.27	0.60	0.75
6	A'	1424	1424	10.42	5.53	0.44	0.61
7	A'	1380	1380	20.44	3.73	0.72	0.84
8	A'	1130	1130	25.22	2.50	0.22	0.36
9	A'	883	883	9.73	6.07	0.33	0.50
10	A'	498	498	12.79	1.40	0.47	0.64
11	A"	3075	3075	8.51	63.62	0.75	0.86
12	A"	1479	1479	8.83	6.55	0.75	0.86
13	A"	1133	1133	0.06	1.00	0.75	0.86
14	A"	766	766	1.03	4.43	0.75	0.86
15	A"	160	160	0.78	1.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.933	-0.716	0.000
O3	1.205	0.381	0.000
H4	-0.493	1.457	0.000
H5	-0.377	-1.652	0.000
H6	-1.585	-0.664	0.878
H7	-1.585	-0.664	-0.878

	C1	C2	O3	H4	H5	H6	H7
C1		1.5021	1.2074	1.1112	2.1463	2.1332	2.1332
C2	1.5021		2.4030	2.2172	1.0886	1.0949	1.0949
O3	1.2074	2.4030		2.0099	2.5759	3.1063	3.1063
H4	1.1112	2.2172	2.0099		3.1111	2.5424	2.5424
H5	2.1463	1.0886	2.5759	3.1111		1.7907	1.7907
H6	2.1332	1.0949	3.1063	2.5424	1.7907		1.7554
H7	2.1332	1.0949	3.1063	2.5424	1.7907	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.873	C1	C2	H6	109.456
C1	C2	H7	109.456	C2	C1	O3	124.607
C2	C1	H4	115.263	O3	C1	H4	120.130
H5	C2	H6	110.189	H5	C2	H7	110.189
H6	C2	H7	106.581

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: TPSSh/Def2TZVPP

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	0.146
2	C	-0.078
3	O	-0.262
4	H	0.014
5	H	0.068
6	H	0.056
7	H	0.056

	x	y	z	Total
	-2.741	-0.330	0.000	2.761
CHELPG
AIM
ESP

	x	y	z
x	5.128	0.198	0.000
y	0.198	4.346	0.000
z	0.000	0.000	3.263

<r²>	46.850
(<r²>)^1/2	6.845

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)