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	hartrees
Energy at 0K	-153.853495
Energy at 298.15K	-153.857417
HF Energy	-153.853495
Nuclear repulsion energy	70.036816

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'	3173	3173	7.56	46.06	0.70	0.83
2	A'	3051	3051	1.48	167.31	0.01	0.02
3	A'	2899	2899	118.06	149.00	0.31	0.47
4	A'	1847	1847	190.43	10.42	0.58	0.73
5	A'	1459	1459	21.90	12.10	0.59	0.74
6	A'	1430	1430	10.85	4.29	0.43	0.60
7	A'	1377	1377	27.75	3.20	0.74	0.85
8	A'	1136	1136	25.48	2.32	0.21	0.34
9	A'	898	898	8.19	5.29	0.33	0.50
10	A'	510	510	13.55	1.30	0.45	0.62
11	A"	3115	3115	4.83	59.99	0.75	0.86
12	A"	1469	1469	10.55	6.14	0.75	0.86
13	A"	1142	1142	0.33	1.08	0.75	0.86
14	A"	775	775	1.36	4.01	0.75	0.86
15	A"	160	160	0.83	0.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.458	0.000
C2	-0.926	-0.715	0.000
O3	1.197	0.384	0.000
H4	-0.497	1.451	0.000
H5	-0.369	-1.649	0.000
H6	-1.577	-0.665	0.876
H7	-1.577	-0.665	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.4948	1.1994	1.1100	2.1393	2.1252	2.1252
C2	1.4948		2.3907	2.2078	1.0869	1.0925	1.0925
O3	1.1994	2.3907		2.0022	2.5665	3.0927	3.0927
H4	1.1100	2.2078	2.0022		3.1021	2.5315	2.5315
H5	2.1393	1.0869	2.5665	3.1021		1.7871	1.7871
H6	2.1252	1.0925	3.0927	2.5315	1.7871		1.7511
H7	2.1252	1.0925	3.0927	2.5315	1.7871	1.7511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.931	C1	C2	H6	109.466
C1	C2	H7	109.466	C2	C1	O3	124.727
C2	C1	H4	115.105	O3	C1	H4	120.168
H5	C2	H6	110.172	H5	C2	H7	110.172
H6	C2	H7	106.530

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: mPW1PW91/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	0.132
2	C	-0.166
3	O	-0.268
4	H	0.038
5	H	0.094
6	H	0.085
7	H	0.085

	x	y	z	Total
	-2.792	-0.340	0.000	2.813
CHELPG
AIM
ESP

	x	y	z
x	5.010	0.178	0.000
y	0.178	4.239	0.000
z	0.000	0.000	3.223

<r²>	46.485
(<r²>)^1/2	6.818

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)