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	hartrees
Energy at 0K	-153.783645
Energy at 298.15K
HF Energy	-153.579104
Nuclear repulsion energy	69.850476

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'	3168	3168	7.76	41.67	0.70	0.82
2	A'	3049	3049	2.38	172.81	0.01	0.01
3	A'	2914	2914	111.73	154.05	0.30	0.46
4	A'	1792	1792	171.00	11.29	0.47	0.64
5	A'	1477	1477	23.48	9.34	0.56	0.72
6	A'	1431	1431	10.09	4.46	0.31	0.47
7	A'	1393	1393	21.83	1.95	0.75	0.86
8	A'	1140	1140	24.40	2.75	0.17	0.29
9	A'	897	897	8.27	5.75	0.32	0.49
10	A'	511	511	13.37	1.46	0.31	0.47
11	A"	3110	3110	6.07	57.97	0.75	0.86
12	A"	1486	1486	10.05	3.84	0.75	0.86
13	A"	1141	1141	0.07	1.29	0.75	0.86
14	A"	779	779	1.22	2.88	0.75	0.86
15	A"	158	158	1.42	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	-0.933	-0.712	0.000
O3	1.204	0.378	0.000
H4	-0.487	1.454	0.000
H5	-0.380	-1.646	0.000
H6	-1.582	-0.659	0.875
H7	-1.582	-0.659	-0.875

	C1	C2	O3	H4	H5	H6	H7
C1		1.4984	1.2065	1.1068	2.1407	2.1265	2.1265
C2	1.4984		2.3988	2.2115	1.0854	1.0909	1.0909
O3	1.2065	2.3988		2.0043	2.5707	3.0987	3.0987
H4	1.1068	2.2115	2.0043		3.1022	2.5358	2.5358
H5	2.1407	1.0854	2.5707	3.1022		1.7843	1.7843
H6	2.1265	1.0909	3.0987	2.5358	1.7843		1.7509
H7	2.1265	1.0909	3.0987	2.5358	1.7843	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.885	C1	C2	H6	109.417
C1	C2	H7	109.417	C2	C1	O3	124.612
C2	C1	H4	115.359	O3	C1	H4	120.029
H5	C2	H6	110.147	H5	C2	H7	110.147
H6	C2	H7	106.735

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)