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	hartrees
Energy at 0K	-151.677094
Energy at 298.15K	-151.680891
HF Energy	-151.677094
Nuclear repulsion energy	68.035433

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'	3544	3130	0.47	24.76	0.75	0.86
2	A'	3346	2955	1.42	45.19	0.01	0.02
3	A'	3226	2849	38.12	45.26	0.35	0.52
4	A'	1901	1679	30.65	2.80	0.05	0.10
5	A'	1668	1473	8.94	18.16	0.73	0.84
6	A'	1545	1364	11.38	7.12	0.72	0.84
7	A'	1498	1322	7.62	9.49	0.73	0.85
8	A'	1188	1049	25.51	4.91	0.58	0.74
9	A'	966	853	6.07	4.13	0.33	0.49
10	A'	503	444	5.49	1.19	0.58	0.74
11	A"	3510	3100	0.16	32.87	0.75	0.86
12	A"	1668	1473	6.46	13.74	0.75	0.86
13	A"	1161	1025	1.39	0.11	0.75	0.86
14	A"	810	716	4.24	2.86	0.75	0.86
15	A"	156	138	0.23	0.48	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	0.394	0.000
H4	-0.534	1.465	0.000
H5	-0.404	-1.677	0.000
H6	-1.610	-0.693	0.889
H7	-1.610	-0.693	-0.889

	C1	C2	O3	H4	H5	H6	H7
C1		1.5454	1.2449	1.1244	2.1896	2.1784	2.1784
C2	1.5454		2.4768	2.2397	1.0968	1.0996	1.0996
O3	1.2449	2.4768		2.0740	2.6454	3.1788	3.1788
H4	1.1244	2.2397	2.0740		3.1444	2.5697	2.5697
H5	2.1896	1.0968	2.6454	3.1444		1.7921	1.7921
H6	2.1784	1.0996	3.1788	2.5697	1.7921		1.7772
H7	2.1784	1.0996	3.1788	2.5697	1.7921	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.788	C1	C2	H6	109.737
C1	C2	H7	109.737	C2	C1	O3	124.810
C2	C1	H4	113.103	O3	C1	H4	122.087
H5	C2	H6	109.354	H5	C2	H7	109.354
H6	C2	H7	107.816

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: HSEh1PBE/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	0.088
2	C	-0.257
3	O	-0.169
4	H	0.061
5	H	0.093
6	H	0.092
7	H	0.092

	x	y	z	Total
	-1.658	-0.144	0.000	1.664
CHELPG
AIM
ESP

	x	y	z
x	2.483	0.093	0.000
y	0.093	1.756	0.000
z	0.000	0.000	1.162

<r²>	47.550
(<r²>)^1/2	6.896

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)