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	hartrees
Energy at 0K	-153.704462
Energy at 298.15K	-153.708382
HF Energy	-153.542022
Nuclear repulsion energy	69.379191

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'	3176	3055	8.67	42.84	0.71	0.83
2	A'	3049	2933	2.82	192.14	0.01	0.01
3	A'	2928	2816	115.34	166.44	0.29	0.45
4	A'	1771	1704	168.21	11.48	0.51	0.67
5	A'	1444	1389	22.67	10.32	0.54	0.70
6	A'	1415	1361	9.02	4.23	0.27	0.42
7	A'	1366	1314	21.14	1.95	0.75	0.86
8	A'	1131	1088	21.95	3.20	0.16	0.28
9	A'	897	863	6.52	6.09	0.32	0.48
10	A'	504	485	13.58	1.42	0.32	0.48
11	A"	3120	3000	6.92	59.80	0.75	0.86
12	A"	1456	1400	9.57	4.04	0.75	0.86
13	A"	1124	1081	0.01	1.21	0.75	0.86
14	A"	769	740	1.21	3.11	0.75	0.86
15	A"	161	155	1.38	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.941	-0.711	0.000
O3	1.214	0.373	0.000
H4	-0.485	1.467	0.000
H5	-0.386	-1.655	0.000
H6	-1.595	-0.653	0.884
H7	-1.595	-0.653	-0.884

	C1	C2	O3	H4	H5	H6	H7
C1		1.5043	1.2168	1.1154	2.1518	2.1370	2.1370
C2	1.5043		2.4126	2.2252	1.0952	1.1004	1.1004
O3	1.2168	2.4126		2.0198	2.5829	3.1177	3.1177
H4	1.1154	2.2252	2.0198		3.1231	2.5504	2.5504
H5	2.1518	1.0952	2.5829	3.1231		1.8018	1.8018
H6	2.1370	1.1004	3.1177	2.5504	1.8018		1.7672
H7	2.1370	1.1004	3.1177	2.5504	1.8018	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.761	C1	C2	H6	109.277
C1	C2	H7	109.277	C2	C1	O3	124.562
C2	C1	H4	115.493	O3	C1	H4	119.945
H5	C2	H6	110.304	H5	C2	H7	110.304
H6	C2	H7	106.827

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)