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	hartrees
Energy at 0K	-153.820932
Energy at 298.15K	-153.824853
HF Energy	-153.820932
Nuclear repulsion energy	69.865335

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'	3165	3027	10.24	52.31	0.73	0.84
2	A'	3043	2911	2.38	145.37	0.01	0.02
3	A'	2895	2769	136.10	152.28	0.33	0.50
4	A'	1863	1782	188.54	8.67	0.71	0.83
5	A'	1465	1402	22.35	16.05	0.64	0.78
6	A'	1436	1374	14.13	5.49	0.53	0.69
7	A'	1382	1322	26.62	3.95	0.70	0.82
8	A'	1135	1086	26.12	2.26	0.33	0.49
9	A'	896	857	7.76	5.43	0.39	0.56
10	A'	514	491	14.57	1.46	0.49	0.65
11	A"	3113	2978	8.86	67.91	0.75	0.86
12	A"	1475	1411	12.84	9.32	0.75	0.86
13	A"	1144	1094	0.69	1.07	0.75	0.86
14	A"	781	747	1.05	5.40	0.75	0.86
15	A"	154	147	0.56	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.928	-0.720	0.000
O3	1.198	0.388	0.000
H4	-0.502	1.454	0.000
H5	-0.359	-1.649	0.000
H6	-1.578	-0.677	0.879
H7	-1.578	-0.677	-0.879

	C1	C2	O3	H4	H5	H6	H7
C1		1.5027	1.2003	1.1121	2.1413	2.1353	2.1353
C2	1.5027		2.3972	2.2157	1.0896	1.0947	1.0947
O3	1.2003	2.3972		2.0068	2.5636	3.1005	3.1005
H4	1.1121	2.2157	2.0068		3.1068	2.5438	2.5438
H5	2.1413	1.0896	2.5636	3.1068		1.7910	1.7910
H6	2.1353	1.0947	3.1005	2.5438	1.7910		1.7588
H7	2.1353	1.0947	3.1005	2.5438	1.7910	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.372	C1	C2	H6	109.593
C1	C2	H7	109.593	C2	C1	O3	124.590
C2	C1	H4	115.037	O3	C1	H4	120.373
H5	C2	H6	110.157	H5	C2	H7	110.157
H6	C2	H7	106.903

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: wB97X-D/6-311G**

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	0.155
2	C	-0.366
3	O	-0.283
4	H	0.072
5	H	0.145
6	H	0.138
7	H	0.138

	x	y	z	Total
	-2.721	-0.278	0.000	2.735
CHELPG
AIM
ESP

	x	y	z
x	4.588	0.105	0.000
y	0.105	3.881	0.000
z	0.000	0.000	2.822

<r²>	46.626
(<r²>)^1/2	6.828

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)