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	hartrees
Energy at 0K	-151.665251
Energy at 298.15K	-151.669050
HF Energy	-151.665251
Nuclear repulsion energy	68.060592

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'	3548	3130	0.51	24.60	0.75	0.86
2	A'	3350	2955	1.53	44.87	0.01	0.02
3	A'	3232	2851	37.18	44.98	0.35	0.52
4	A'	1905	1681	30.67	2.81	0.05	0.10
5	A'	1669	1472	9.00	18.12	0.73	0.84
6	A'	1546	1364	11.70	7.10	0.72	0.84
7	A'	1499	1322	7.51	9.42	0.73	0.85
8	A'	1189	1049	25.55	4.90	0.58	0.74
9	A'	967	853	6.01	4.09	0.33	0.49
10	A'	504	444	5.51	1.18	0.58	0.74
11	A"	3514	3100	0.22	32.65	0.75	0.86
12	A"	1669	1472	6.57	13.71	0.75	0.86
13	A"	1162	1025	1.40	0.11	0.75	0.86
14	A"	812	716	4.32	2.85	0.75	0.86
15	A"	156	138	0.23	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.475	0.000
C2	-0.963	-0.733	0.000
O3	1.242	0.393	0.000
H4	-0.533	1.465	0.000
H5	-0.404	-1.676	0.000
H6	-1.609	-0.692	0.888
H7	-1.609	-0.692	-0.888

	C1	C2	O3	H4	H5	H6	H7
C1		1.5448	1.2444	1.1241	2.1888	2.1776	2.1776
C2	1.5448		2.4757	2.2391	1.0965	1.0994	1.0994
O3	1.2444	2.4757		2.0732	2.6440	3.1775	3.1775
H4	1.1241	2.2391	2.0732		3.1435	2.5691	2.5691
H5	2.1888	1.0965	2.6440	3.1435		1.7917	1.7917
H6	2.1776	1.0994	3.1775	2.5691	1.7917		1.7768
H7	2.1776	1.0994	3.1775	2.5691	1.7917	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.782	C1	C2	H6	109.735
C1	C2	H7	109.735	C2	C1	O3	124.799
C2	C1	H4	113.123	O3	C1	H4	122.079
H5	C2	H6	109.354	H5	C2	H7	109.354
H6	C2	H7	107.826

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: PBE1PBE/STO-3G

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	0.087
2	C	-0.259
3	O	-0.169
4	H	0.062
5	H	0.093
6	H	0.092
7	H	0.092

	x	y	z	Total
	-1.661	-0.143	0.000	1.667
CHELPG
AIM
ESP

	x	y	z
x	2.478	0.092	0.000
y	0.092	1.751	0.000
z	0.000	0.000	1.160

<r²>	47.517
(<r²>)^1/2	6.893

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)