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	hartrees
Energy at 0K	-153.690585
Energy at 298.15K	-153.694489
HF Energy	-153.532778
Nuclear repulsion energy	69.485910

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'	3199	3042	8.03	47.88	0.72	0.84
2	A'	3072	2922	3.06	158.54	0.01	0.02
3	A'	2958	2813	118.22	157.04	0.34	0.50
4	A'	1792	1704	172.48	10.50	0.48	0.65
5	A'	1488	1415	23.66	13.37	0.66	0.79
6	A'	1439	1369	12.15	6.45	0.38	0.55
7	A'	1406	1337	20.12	3.85	0.70	0.82
8	A'	1146	1090	23.77	2.78	0.31	0.47
9	A'	904	860	7.44	6.16	0.41	0.58
10	A'	511	486	13.31	1.45	0.41	0.58
11	A"	3142	2988	7.13	66.82	0.75	0.86
12	A"	1497	1424	12.58	7.55	0.75	0.86
13	A"	1146	1090	0.07	1.05	0.75	0.86
14	A"	785	746	0.92	5.46	0.75	0.86
15	A"	145	138	1.20	1.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.944	-0.707	0.000
O3	1.215	0.369	0.000
H4	-0.478	1.462	0.000
H5	-0.392	-1.646	0.000
H6	-1.592	-0.652	0.879
H7	-1.592	-0.652	-0.879

	C1	C2	O3	H4	H5	H6	H7
C1		1.5025	1.2181	1.1078	2.1440	2.1329	2.1329
C2	1.5025		2.4116	2.2178	1.0886	1.0938	1.0938
O3	1.2181	2.4116		2.0145	2.5771	3.1134	3.1134
H4	1.1078	2.2178	2.0145		3.1083	2.5457	2.5457
H5	2.1440	1.0886	2.5771	3.1083		1.7888	1.7888
H6	2.1329	1.0938	3.1134	2.5457	1.7888		1.7580
H7	2.1329	1.0938	3.1134	2.5457	1.7888	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.661	C1	C2	H6	109.473
C1	C2	H7	109.473	C2	C1	O3	124.530
C2	C1	H4	115.520	O3	C1	H4	119.950
H5	C2	H6	110.101	H5	C2	H7	110.101
H6	C2	H7	106.956

All results from a given calculation for CH₃CHO (Acetaldehyde)

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

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/6-31+G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)