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	hartrees
Energy at 0K	-153.838201
Energy at 298.15K	-153.842091
HF Energy	-153.838201
Nuclear repulsion energy	69.416483

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'	3168	3037	12.22	54.99	0.71	0.83
2	A'	3040	2914	3.44	135.47	0.01	0.03
3	A'	2889	2769	145.41	138.53	0.35	0.51
4	A'	1820	1745	152.43	6.84	0.54	0.70
5	A'	1486	1424	16.22	23.02	0.69	0.81
6	A'	1439	1379	12.04	8.76	0.64	0.78
7	A'	1392	1334	16.37	7.05	0.73	0.84
8	A'	1131	1085	24.79	3.41	0.44	0.62
9	A'	887	851	8.52	6.16	0.38	0.55
10	A'	495	475	12.65	1.16	0.50	0.67
11	A"	3102	2974	10.95	74.91	0.75	0.86
12	A"	1498	1436	8.54	14.83	0.75	0.86
13	A"	1136	1089	0.72	0.96	0.75	0.86
14	A"	769	737	0.90	7.78	0.75	0.86
15	A"	153	147	0.27	1.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.464	0.000
C2	-0.939	-0.715	0.000
O3	1.212	0.379	0.000
H4	-0.497	1.460	0.000
H5	-0.377	-1.650	0.000
H6	-1.593	-0.668	0.880
H7	-1.593	-0.668	-0.880

	C1	C2	O3	H4	H5	H6	H7
C1		1.5079	1.2148	1.1132	2.1480	2.1431	2.1431
C2	1.5079		2.4133	2.2202	1.0909	1.0969	1.0969
O3	1.2148	2.4133		2.0224	2.5773	3.1201	3.1201
H4	1.1132	2.2202	2.0224		3.1130	2.5505	2.5505
H5	2.1480	1.0909	2.5773	3.1130		1.7933	1.7933
H6	2.1431	1.0969	3.1201	2.5505	1.7933		1.7596
H7	2.1431	1.0969	3.1201	2.5505	1.7933	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.462	C1	C2	H6	109.718
C1	C2	H7	109.718	C2	C1	O3	124.491
C2	C1	H4	114.950	O3	C1	H4	120.559
H5	C2	H6	110.104	H5	C2	H7	110.104
H6	C2	H7	106.660

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: TPSSh/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	0.287
2	C	-0.439
3	O	-0.388
4	H	0.083
5	H	0.159
6	H	0.149
7	H	0.149

	x	y	z	Total
	-2.620	-0.298	0.000	2.637
CHELPG
AIM
ESP

	x	y	z
x	4.470	0.123	0.000
y	0.123	3.724	0.000
z	0.000	0.000	2.629

<r²>	46.904
(<r²>)^1/2	6.849

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: TPSSh/6-31G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)