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	hartrees
Energy at 0K	-153.877656
Energy at 298.15K	-153.881565
HF Energy	-153.877656
Nuclear repulsion energy	69.593567

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'	3142	3142	14.41	54.60	0.70	0.83
2	A'	3021	3021	3.54	154.05	0.01	0.02
3	A'	2862	2862	152.50	168.71	0.34	0.51
4	A'	1805	1805	174.47	8.48	0.70	0.82
5	A'	1472	1472	21.17	16.57	0.64	0.78
6	A'	1427	1427	12.35	7.09	0.59	0.74
7	A'	1379	1379	21.16	5.05	0.75	0.86
8	A'	1129	1129	25.94	2.38	0.32	0.49
9	A'	882	882	9.23	5.71	0.40	0.57
10	A'	498	498	13.14	1.56	0.52	0.68
11	A"	3080	3080	12.26	72.47	0.75	0.86
12	A"	1484	1484	10.49	9.79	0.75	0.86
13	A"	1133	1133	0.27	1.14	0.75	0.86
14	A"	769	769	0.83	5.80	0.75	0.86
15	A"	160	160	0.39	1.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.463	0.000
C2	-0.934	-0.719	0.000
O3	1.206	0.384	0.000
H4	-0.500	1.458	0.000
H5	-0.369	-1.651	0.000
H6	-1.587	-0.672	0.880
H7	-1.587	-0.672	-0.880

	C1	C2	O3	H4	H5	H6	H7
C1		1.5066	1.2083	1.1134	2.1461	2.1401	2.1401
C2	1.5066		2.4075	2.2199	1.0901	1.0962	1.0962
O3	1.2083	2.4075		2.0154	2.5733	3.1123	3.1123
H4	1.1134	2.2199	2.0154		3.1119	2.5482	2.5482
H5	2.1461	1.0901	2.5733	3.1119		1.7929	1.7929
H6	2.1401	1.0962	3.1123	2.5482	1.7929		1.7593
H7	2.1401	1.0962	3.1123	2.5482	1.7929	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.450	C1	C2	H6	109.609
C1	C2	H7	109.609	C2	C1	O3	124.572
C2	C1	H4	115.016	O3	C1	H4	120.412
H5	C2	H6	110.185	H5	C2	H7	110.185
H6	C2	H7	106.730

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: TPSSh/6-311G**

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	0.165
2	C	-0.332
3	O	-0.291
4	H	0.064
5	H	0.136
6	H	0.129
7	H	0.129

	x	y	z	Total
	-2.636	-0.280	0.000	2.651
CHELPG
AIM
ESP

	x	y	z
x	4.704	0.143	0.000
y	0.143	4.009	0.000
z	0.000	0.000	2.839

<r²>	46.900
(<r²>)^1/2	6.848

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)