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	hartrees
Energy at 0K	-153.599704
Energy at 298.15K	-153.603643
HF Energy	-153.599704
Nuclear repulsion energy	69.243133

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	3060	8.29	49.43	0.73	0.84
2	A'	3064	2929	2.20	138.28	0.01	0.02
3	A'	2990	2858	111.06	123.09	0.37	0.54
4	A'	1774	1696	124.75	5.30	0.51	0.67
5	A'	1504	1437	26.82	25.28	0.70	0.82
6	A'	1453	1389	7.36	10.64	0.65	0.79
7	A'	1435	1372	39.69	7.55	0.73	0.85
8	A'	1167	1116	29.40	3.40	0.45	0.63
9	A'	936	895	6.32	5.50	0.37	0.54
10	A'	515	492	13.77	1.71	0.54	0.70
11	A"	3139	3000	5.75	72.62	0.75	0.86
12	A"	1515	1448	17.84	17.48	0.75	0.86
13	A"	1161	1110	1.21	0.56	0.75	0.86
14	A"	810	775	3.62	7.73	0.75	0.86
15	A"	151	145	0.28	1.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.463	0.000
C2	-0.955	-0.688	0.000
O3	1.227	0.350	0.000
H4	-0.464	1.466	0.000
H5	-0.412	-1.635	0.000
H6	-1.607	-0.638	0.881
H7	-1.607	-0.638	-0.881

	C1	C2	O3	H4	H5	H6	H7
C1		1.4953	1.2324	1.1054	2.1376	2.1377	2.1377
C2	1.4953		2.4162	2.2096	1.0915	1.0973	1.0973
O3	1.2324	2.4162		2.0261	2.5738	3.1281	3.1281
H4	1.1054	2.2096	2.0261		3.1015	2.5514	2.5514
H5	2.1376	1.0915	2.5738	3.1015		1.7888	1.7888
H6	2.1377	1.0973	3.1281	2.5514	1.7888		1.7612
H7	2.1377	1.0973	3.1281	2.5514	1.7888	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.483	C1	C2	H6	110.141
C1	C2	H7	110.141	C2	C1	O3	124.420
C2	C1	H4	115.528	O3	C1	H4	120.052
H5	C2	H6	109.627	H5	C2	H7	109.627
H6	C2	H7	106.747

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: PBE1PBE/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	0.221
2	C	-0.578
3	O	-0.390
4	H	0.141
5	H	0.208
6	H	0.199
7	H	0.199

	x	y	z	Total
	-3.021	-0.228	0.000	3.030
CHELPG
AIM
ESP

	x	y	z
x	4.453	0.069	0.000
y	0.069	3.402	0.000
z	0.000	0.000	2.436

<r²>	47.143
(<r²>)^1/2	6.866

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)