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	hartrees
Energy at 0K	-153.680729
Energy at 298.15K
HF Energy	-153.525419
Nuclear repulsion energy	69.536200

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'	3208	3208	8.66	49.17	0.72	0.84
2	A'	3081	3081	2.36	120.39	0.01	0.03
3	A'	2945	2945	129.59	124.19	0.34	0.50
4	A'	1820	1820	133.40	5.77	0.55	0.71
5	A'	1498	1498	16.06	21.87	0.70	0.82
6	A'	1453	1453	11.61	9.09	0.59	0.75
7	A'	1411	1411	16.55	5.34	0.75	0.85
8	A'	1147	1147	23.54	3.46	0.44	0.61
9	A'	904	904	7.12	6.14	0.38	0.55
10	A'	508	508	13.32	1.26	0.48	0.65
11	A"	3150	3150	8.43	66.81	0.75	0.86
12	A"	1510	1510	8.87	14.53	0.75	0.86
13	A"	1153	1153	0.97	0.85	0.75	0.86
14	A"	787	787	0.55	7.48	0.75	0.86
15	A"	154	154	0.41	1.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.463	0.000
C2	-0.940	-0.710	0.000
O3	1.212	0.374	0.000
H4	-0.492	1.457	0.000
H5	-0.379	-1.642	0.000
H6	-1.590	-0.663	0.878
H7	-1.590	-0.663	-0.878

	C1	C2	O3	H4	H5	H6	H7
C1		1.5041	1.2149	1.1091	2.1398	2.1371	2.1371
C2	1.5041		2.4099	2.2136	1.0880	1.0931	1.0931
O3	1.2149	2.4099		2.0191	2.5686	3.1135	3.1135
H4	1.1091	2.2136	2.0191		3.1018	2.5439	2.5439
H5	2.1398	1.0880	2.5686	3.1018		1.7876	1.7876
H6	2.1371	1.0931	3.1135	2.5439	1.7876		1.7564
H7	2.1371	1.0931	3.1135	2.5439	1.7876	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.247	C1	C2	H6	109.726
C1	C2	H7	109.726	C2	C1	O3	124.486
C2	C1	H4	114.950	O3	C1	H4	120.564
H5	C2	H6	110.086	H5	C2	H7	110.086
H6	C2	H7	106.912

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)