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	hartrees
Energy at 0K	-153.666959
Energy at 298.15K
HF Energy	-153.519362
Nuclear repulsion energy	69.483870

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'	3201	3037	8.85	49.85	0.72	0.83
2	A'	3079	2921	2.49	117.61	0.02	0.03
3	A'	2950	2799	131.78	123.93	0.34	0.51
4	A'	1821	1728	133.91	5.63	0.55	0.71
5	A'	1511	1434	17.48	22.49	0.70	0.82
6	A'	1458	1383	12.49	9.83	0.60	0.75
7	A'	1424	1351	16.53	5.22	0.74	0.85
8	A'	1153	1094	23.41	3.58	0.47	0.64
9	A'	909	862	7.15	6.13	0.38	0.56
10	A'	510	484	13.23	1.25	0.48	0.65
11	A"	3143	2982	8.50	68.22	0.75	0.86
12	A"	1521	1443	9.55	15.12	0.75	0.86
13	A"	1158	1099	1.13	0.77	0.75	0.86
14	A"	790	750	0.64	7.88	0.75	0.86
15	A"	153	145	0.41	1.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.464	0.000
C2	-0.941	-0.712	0.000
O3	1.212	0.376	0.000
H4	-0.492	1.459	0.000
H5	-0.377	-1.645	0.000
H6	-1.591	-0.666	0.880
H7	-1.591	-0.666	-0.880

	C1	C2	O3	H4	H5	H6	H7
C1		1.5052	1.2150	1.1101	2.1420	2.1407	2.1407
C2	1.5052		2.4114	2.2161	1.0901	1.0954	1.0954
O3	1.2150	2.4114		2.0190	2.5707	3.1172	3.1172
H4	1.1101	2.2161	2.0190		3.1057	2.5490	2.5490
H5	2.1420	1.0901	2.5707	3.1057		1.7904	1.7904
H6	2.1407	1.0954	3.1172	2.5490	1.7904		1.7601
H7	2.1407	1.0954	3.1172	2.5490	1.7904	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.222	C1	C2	H6	109.806
C1	C2	H7	109.806	C2	C1	O3	124.526
C2	C1	H4	115.011	O3	C1	H4	120.463
H5	C2	H6	110.016	H5	C2	H7	110.016
H6	C2	H7	106.919

All results from a given calculation for CH₃CHO (Acetaldehyde)

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

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	0.255
2	C	-0.540
3	O	-0.374
4	H	0.112
5	H	0.189
6	H	0.179
7	H	0.179

	x	y	z
x	4.337	0.084	-0.001
y	0.084	3.560	-0.000
z	-0.001	-0.000	2.542

<r²>	46.941
(<r²>)^1/2	6.851

All results from a given calculation for CH3CHO (Acetaldehyde)

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

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)