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	hartrees
Energy at 0K	-153.836278
Energy at 298.15K	-153.840192
HF Energy	-153.836278
Nuclear repulsion energy	69.918061

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'	3156	3156	8.01	47.22	0.70	0.82
2	A'	3034	3034	1.61	170.21	0.01	0.02
3	A'	2878	2878	122.75	154.77	0.31	0.47
4	A'	1827	1827	187.79	10.40	0.59	0.74
5	A'	1452	1452	21.87	12.34	0.58	0.74
6	A'	1422	1422	10.63	4.57	0.43	0.61
7	A'	1369	1369	27.65	3.42	0.74	0.85
8	A'	1129	1129	25.64	2.29	0.21	0.35
9	A'	891	891	8.90	5.40	0.34	0.51
10	A'	508	508	13.22	1.33	0.45	0.62
11	A"	3096	3096	5.08	61.47	0.75	0.86
12	A"	1461	1461	10.38	6.28	0.75	0.86
13	A"	1133	1133	0.29	1.09	0.75	0.86
14	A"	770	770	1.37	4.18	0.75	0.86
15	A"	160	160	0.78	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.459	0.000
C2	-0.928	-0.716	0.000
O3	1.200	0.384	0.000
H4	-0.497	1.453	0.000
H5	-0.371	-1.651	0.000
H6	-1.581	-0.666	0.876
H7	-1.581	-0.666	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.4968	1.2020	1.1116	2.1418	2.1286	2.1286
C2	1.4968		2.3948	2.2114	1.0882	1.0939	1.0939
O3	1.2020	2.3948		2.0054	2.5702	3.0983	3.0983
H4	1.1116	2.2114	2.0054		3.1064	2.5364	2.5364
H5	2.1418	1.0882	2.5702	3.1064		1.7891	1.7891
H6	2.1286	1.0939	3.0983	2.5364	1.7891		1.7530
H7	2.1286	1.0939	3.0983	2.5364	1.7891	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.913	C1	C2	H6	109.515
C1	C2	H7	109.515	C2	C1	O3	124.730
C2	C1	H4	115.152	O3	C1	H4	120.118
H5	C2	H6	110.149	H5	C2	H7	110.149
H6	C2	H7	106.496

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3PW91/Def2TZVPP

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	0.125
2	C	-0.179
3	O	-0.266
4	H	0.045
5	H	0.098
6	H	0.089
7	H	0.089

	x	y	z	Total
	-2.786	-0.345	0.000	2.807
CHELPG
AIM
ESP

	x	y	z
x	5.063	0.181	0.000
y	0.181	4.288	0.000
z	0.000	0.000	3.247

<r²>	46.610
(<r²>)^1/2	6.827

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3PW91/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)