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	hartrees
Energy at 0K	-153.667666
Energy at 298.15K	-153.671574
HF Energy	-153.667666
Nuclear repulsion energy	69.730573

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'	3194	3048	6.93	51.18	0.72	0.84
2	A'	3061	2921	1.46	127.36	0.01	0.02
3	A'	2914	2781	130.02	126.86	0.34	0.50
4	A'	1872	1786	162.88	7.57	0.53	0.70
5	A'	1468	1401	17.81	23.19	0.68	0.81
6	A'	1439	1373	12.93	6.83	0.64	0.78
7	A'	1383	1320	25.46	6.21	0.75	0.85
8	A'	1136	1084	25.16	3.05	0.41	0.59
9	A'	902	861	6.66	5.61	0.40	0.57
10	A'	507	484	13.35	1.08	0.48	0.65
11	A"	3134	2991	5.52	69.37	0.75	0.86
12	A"	1480	1412	10.93	14.27	0.75	0.86
13	A"	1141	1089	1.48	1.15	0.75	0.86
14	A"	774	739	1.21	7.33	0.75	0.86
15	A"	156	149	0.25	1.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.932	-0.713	0.000
O3	1.204	0.380	0.000
H4	-0.500	1.457	0.000
H5	-0.368	-1.647	0.000
H6	-1.586	-0.668	0.879
H7	-1.586	-0.668	-0.879

	C1	C2	O3	H4	H5	H6	H7
C1		1.4996	1.2070	1.1138	2.1398	2.1364	2.1364
C2	1.4996		2.3999	2.2126	1.0908	1.0962	1.0962
O3	1.2070	2.3999		2.0159	2.5645	3.1074	3.1074
H4	1.1138	2.2126	2.0159		3.1061	2.5432	2.5432
H5	2.1398	1.0908	2.5645	3.1061		1.7926	1.7926
H6	2.1364	1.0962	3.1074	2.5432	1.7926		1.7577
H7	2.1364	1.0962	3.1074	2.5432	1.7926	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.391	C1	C2	H6	109.796
C1	C2	H7	109.796	C2	C1	O3	124.558
C2	C1	H4	114.894	O3	C1	H4	120.548
H5	C2	H6	110.098	H5	C2	H7	110.098
H6	C2	H7	106.590

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: HSEh1PBE/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	0.284
2	C	-0.470
3	O	-0.386
4	H	0.086
5	H	0.168
6	H	0.159
7	H	0.159

	x	y	z	Total
	-2.668	-0.308	0.000	2.685
CHELPG
AIM
ESP

	x	y	z
x	4.402	0.110	0.000
y	0.110	3.664	0.000
z	0.000	0.000	2.608

<r²>	46.571
(<r²>)^1/2	6.824

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)