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	hartrees
Energy at 0K	-153.754480
Energy at 298.15K
HF Energy	-153.577967
Nuclear repulsion energy	69.727752

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'	3175	3175	9.47	48.40	0.71	0.83
2	A'	3056	3056	2.51	163.79	0.01	0.02
3	A'	2923	2923	124.71	156.56	0.32	0.49
4	A'	1788	1788	160.35	8.69	0.58	0.73
5	A'	1481	1481	22.02	14.24	0.63	0.77
6	A'	1447	1447	8.90	6.57	0.47	0.64
7	A'	1401	1401	23.77	3.63	0.75	0.86
8	A'	1144	1144	24.42	2.85	0.31	0.47
9	A'	896	896	8.80	5.95	0.37	0.54
10	A'	516	516	12.82	1.69	0.46	0.63
11	A"	3119	3119	8.02	62.79	0.75	0.86
12	A"	1487	1487	11.80	8.63	0.75	0.86
13	A"	1148	1148	0.16	0.99	0.75	0.86
14	A"	787	787	0.50	6.37	0.75	0.86
15	A"	154	154	0.88	1.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.936	-0.712	0.000
O3	1.207	0.378	0.000
H4	-0.488	1.455	0.000
H5	-0.380	-1.647	0.000
H6	-1.584	-0.661	0.878
H7	-1.584	-0.661	-0.878

	C1	C2	O3	H4	H5	H6	H7
C1		1.5007	1.2094	1.1073	2.1414	2.1301	2.1301
C2	1.5007		2.4040	2.2127	1.0869	1.0921	1.0921
O3	1.2094	2.4040		2.0078	2.5725	3.1043	3.1043
H4	1.1073	2.2127	2.0078		3.1031	2.5390	2.5390
H5	2.1414	1.0869	2.5725	3.1031		1.7861	1.7861
H6	2.1301	1.0921	3.1043	2.5390	1.7861		1.7552
H7	2.1301	1.0921	3.1043	2.5390	1.7861	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.681	C1	C2	H6	109.469
C1	C2	H7	109.469	C2	C1	O3	124.661
C2	C1	H4	115.252	O3	C1	H4	120.087
H5	C2	H6	110.100	H5	C2	H7	110.100
H6	C2	H7	106.945

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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/TZVP

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)