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	hartrees
Energy at 0K	-153.699510
Energy at 298.15K	-153.703430
HF Energy	-153.699510
Nuclear repulsion energy	69.897079

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'	3171	3043	12.27	52.80	0.72	0.84
2	A'	3049	2926	2.57	140.18	0.01	0.02
3	A'	2898	2781	149.64	157.41	0.34	0.51
4	A'	1860	1785	186.34	8.89	0.70	0.82
5	A'	1474	1415	25.60	17.39	0.65	0.78
6	A'	1439	1381	14.04	6.56	0.59	0.74
7	A'	1385	1329	31.02	4.37	0.70	0.82
8	A'	1140	1094	25.07	1.97	0.35	0.52
9	A'	899	863	6.76	5.14	0.43	0.61
10	A'	510	490	13.48	1.40	0.49	0.66
11	A"	3113	2987	9.41	69.86	0.75	0.86
12	A"	1481	1422	13.72	10.04	0.75	0.86
13	A"	1141	1095	0.95	1.30	0.75	0.86
14	A"	775	743	1.17	5.99	0.75	0.86
15	A"	159	152	0.37	1.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.459	0.000
C2	-0.927	-0.718	0.000
O3	1.198	0.388	0.000
H4	-0.501	1.454	0.000
H5	-0.362	-1.649	0.000
H6	-1.581	-0.678	0.878
H7	-1.581	-0.678	-0.878

	C1	C2	O3	H4	H5	H6	H7
C1		1.4983	1.2005	1.1135	2.1396	2.1363	2.1363
C2	1.4983		2.3956	2.2132	1.0899	1.0954	1.0954
O3	1.2005	2.3956		2.0059	2.5657	3.1034	3.1034
H4	1.1135	2.2132	2.0059		3.1066	2.5463	2.5463
H5	2.1396	1.0899	2.5657	3.1066		1.7892	1.7892
H6	2.1363	1.0954	3.1034	2.5463	1.7892		1.7555
H7	2.1363	1.0954	3.1034	2.5463	1.7892	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.525	C1	C2	H6	109.938
C1	C2	H7	109.938	C2	C1	O3	124.793
C2	C1	H4	115.064	O3	C1	H4	120.143
H5	C2	H6	109.922	H5	C2	H7	109.922
H6	C2	H7	106.516

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: HSEh1PBE/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	0.121
2	C	-0.735
3	O	-0.280
4	H	0.155
5	H	0.250
6	H	0.245
7	H	0.245

	x	y	z	Total
	-2.670	-0.290	0.000	2.686
CHELPG
AIM
ESP

	x	y	z
x	4.581	0.118	0.000
y	0.118	3.887	0.000
z	0.000	0.000	2.764

<r²>	46.649
(<r²>)^1/2	6.830

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)