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	hartrees
Energy at 0K	-153.649010
Energy at 298.15K	-153.652925
HF Energy	-153.649010
Nuclear repulsion energy	69.697387

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'	3198	3048	7.07	51.27	0.72	0.84
2	A'	3069	2925	1.61	123.16	0.01	0.03
3	A'	2932	2795	131.71	124.87	0.34	0.51
4	A'	1877	1789	163.14	7.42	0.53	0.70
5	A'	1486	1416	19.09	23.09	0.69	0.81
6	A'	1448	1380	13.91	7.83	0.63	0.77
7	A'	1400	1334	24.60	5.82	0.75	0.86
8	A'	1144	1091	25.10	3.09	0.45	0.62
9	A'	908	865	6.64	5.57	0.40	0.57
10	A'	509	485	13.17	1.08	0.49	0.65
11	A"	3138	2991	5.56	70.00	0.75	0.86
12	A"	1495	1425	11.48	14.62	0.75	0.86
13	A"	1147	1093	1.68	1.00	0.75	0.86
14	A"	778	742	1.27	7.57	0.75	0.86
15	A"	155	147	0.26	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.932	-0.714	0.000
O3	1.204	0.382	0.000
H4	-0.500	1.457	0.000
H5	-0.367	-1.649	0.000
H6	-1.586	-0.671	0.880
H7	-1.586	-0.671	-0.880

	C1	C2	O3	H4	H5	H6	H7
C1		1.5008	1.2069	1.1134	2.1418	2.1389	2.1389
C2	1.5008		2.4015	2.2138	1.0920	1.0973	1.0973
O3	1.2069	2.4015		2.0146	2.5672	3.1099	3.1099
H4	1.1134	2.2138	2.0146		3.1081	2.5464	2.5464
H5	2.1418	1.0920	2.5672	3.1081		1.7935	1.7935
H6	2.1389	1.0973	3.1099	2.5464	1.7935		1.7601
H7	2.1389	1.0973	3.1099	2.5464	1.7935	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.400	C1	C2	H6	109.848
C1	C2	H7	109.848	C2	C1	O3	124.614
C2	C1	H4	114.932	O3	C1	H4	120.453
H5	C2	H6	110.015	H5	C2	H7	110.015
H6	C2	H7	106.644

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: PBE1PBE/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	0.246
2	C	-0.609
3	O	-0.377
4	H	0.127
5	H	0.211
6	H	0.201
7	H	0.201

	x	y	z	Total
	-2.662	-0.301	0.000	2.679
CHELPG
AIM
ESP

	x	y	z
x	4.357	0.111	0.000
y	0.111	3.610	0.000
z	0.000	0.000	2.564

<r²>	46.627
(<r²>)^1/2	6.828

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)