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	hartrees
Energy at 0K	-153.774033
Energy at 298.15K	-153.777886
HF Energy	-153.774033
Nuclear repulsion energy	68.881744

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'	3079	3055	13.03	53.84	0.69	0.81
2	A'	2961	2937	3.12	126.37	0.02	0.03
3	A'	2778	2756	158.49	134.40	0.35	0.52
4	A'	1760	1746	140.77	6.20	0.52	0.69
5	A'	1453	1441	16.41	24.74	0.68	0.81
6	A'	1404	1393	10.07	10.44	0.67	0.81
7	A'	1360	1349	17.75	8.92	0.71	0.83
8	A'	1101	1092	23.63	3.64	0.50	0.67
9	A'	859	852	10.79	5.89	0.41	0.58
10	A'	492	488	10.72	1.26	0.52	0.69
11	A"	3011	2987	10.84	73.79	0.75	0.86
12	A"	1462	1450	8.21	16.08	0.75	0.86
13	A"	1105	1096	1.31	1.08	0.75	0.86
14	A"	754	748	0.70	8.49	0.75	0.86
15	A"	154	153	0.08	1.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.466	0.000
C2	-0.944	-0.724	0.000
O3	1.220	0.389	0.000
H4	-0.512	1.467	0.000
H5	-0.379	-1.668	0.000
H6	-1.604	-0.679	0.886
H7	-1.604	-0.679	-0.886

	C1	C2	O3	H4	H5	H6	H7
C1		1.5191	1.2228	1.1248	2.1671	2.1607	2.1607
C2	1.5191		2.4339	2.2341	1.0997	1.1059	1.1059
O3	1.2228	2.4339		2.0403	2.6055	3.1471	3.1471
H4	1.1248	2.2341	2.0403		3.1382	2.5662	2.5662
H5	2.1671	1.0997	2.6055	3.1382		1.8068	1.8068
H6	2.1607	1.1059	3.1471	2.5662	1.8068		1.7717
H7	2.1607	1.1059	3.1471	2.5662	1.8068	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.671	C1	C2	H6	109.801
C1	C2	H7	109.801	C2	C1	O3	124.815
C2	C1	H4	114.530	O3	C1	H4	120.655
H5	C2	H6	110.010	H5	C2	H7	110.010
H6	C2	H7	106.459

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: BLYP/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	0.249
2	C	-0.467
3	O	-0.348
4	H	0.083
5	H	0.165
6	H	0.159
7	H	0.159

	x	y	z	Total
	-2.497	-0.347	0.000	2.521
CHELPG
AIM
ESP

	x	y	z
x	4.526	0.150	0.000
y	0.150	3.807	0.000
z	0.000	0.000	2.613

<r²>	47.566
(<r²>)^1/2	6.897

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)