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	hartrees
Energy at 0K	-153.766238
Energy at 298.15K	-153.770170
HF Energy	-153.580191
Nuclear repulsion energy	69.793027

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'	3167	3038	8.63	46.62	0.71	0.83
2	A'	3049	2925	2.43	160.80	0.01	0.02
3	A'	2909	2790	125.45	158.27	0.31	0.47
4	A'	1795	1723	152.94	8.17	0.68	0.81
5	A'	1474	1414	20.87	12.29	0.62	0.77
6	A'	1433	1375	9.16	6.58	0.41	0.58
7	A'	1390	1333	22.46	2.97	0.75	0.86
8	A'	1139	1093	23.59	2.30	0.22	0.36
9	A'	895	859	8.76	5.94	0.34	0.50
10	A'	509	489	13.52	1.53	0.44	0.61
11	A"	3110	2984	7.21	62.67	0.75	0.86
12	A"	1485	1425	9.33	6.78	0.75	0.86
13	A"	1142	1096	0.14	1.18	0.75	0.86
14	A"	781	750	0.80	4.12	0.75	0.86
15	A"	160	154	0.84	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.934	-0.713	0.000
O3	1.205	0.379	0.000
H4	-0.492	1.453	0.000
H5	-0.377	-1.645	0.000
H6	-1.583	-0.663	0.876
H7	-1.583	-0.663	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.5001	1.2076	1.1072	2.1392	2.1296	2.1296
C2	1.5001		2.4013	2.2106	1.0858	1.0913	1.0913
O3	1.2076	2.4013		2.0080	2.5683	3.1020	3.1020
H4	1.1072	2.2106	2.0080		3.0999	2.5364	2.5364
H5	2.1392	1.0858	2.5683	3.0999		1.7851	1.7851
H6	2.1296	1.0913	3.1020	2.5364	1.7851		1.7521
H7	2.1296	1.0913	3.1020	2.5364	1.7851	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.613	C1	C2	H6	109.517
C1	C2	H7	109.517	C2	C1	O3	124.606
C2	C1	H4	115.122	O3	C1	H4	120.272
H5	C2	H6	110.161	H5	C2	H7	110.161
H6	C2	H7	106.792

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP/cc-pVTZ

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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Number	Element	Mulliken
1	C	0.137
2	C	-0.292
3	O	-0.246
4	H	0.057
5	H	0.121
6	H	0.111
7	H	0.111

	x	y	z
x	4.894	0.155	-0.002
y	0.155	4.206	-0.000
z	-0.002	-0.000	3.128

<r²>	46.833
(<r²>)^1/2	6.843

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)