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	hartrees
Energy at 0K	-153.762126
Energy at 298.15K	-153.765998
HF Energy	-153.762126
Nuclear repulsion energy	69.172697

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'	3102	3102	13.39	47.62	0.70	0.82
2	A'	2971	2971	3.76	206.48	0.01	0.01
3	A'	2798	2798	152.49	191.51	0.30	0.47
4	A'	1746	1746	187.06	13.00	0.55	0.71
5	A'	1403	1403	20.95	11.43	0.51	0.67
6	A'	1380	1380	8.59	2.56	0.41	0.58
7	A'	1320	1320	25.72	3.18	0.73	0.85
8	A'	1096	1096	23.81	3.03	0.19	0.31
9	A'	867	867	9.60	6.45	0.41	0.58
10	A'	496	496	11.82	1.33	0.31	0.48
11	A"	3039	3039	9.09	65.82	0.75	0.86
12	A"	1413	1413	9.09	4.09	0.75	0.86
13	A"	1089	1089	0.02	1.64	0.75	0.86
14	A"	744	744	1.17	3.85	0.75	0.86
15	A"	157	157	0.86	1.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.940	-0.718	0.000
O3	1.216	0.382	0.000
H4	-0.501	1.468	0.000
H5	-0.385	-1.667	0.000
H6	-1.599	-0.659	0.885
H7	-1.599	-0.659	-0.885

	C1	C2	O3	H4	H5	H6	H7
C1		1.5085	1.2181	1.1245	2.1627	2.1438	2.1438
C2	1.5085		2.4203	2.2303	1.0992	1.1051	1.1051
O3	1.2181	2.4203		2.0313	2.5996	3.1288	3.1288
H4	1.1245	2.2303	2.0313		3.1372	2.5524	2.5524
H5	2.1627	1.0992	2.5996	3.1372		1.8096	1.8096
H6	2.1438	1.1051	3.1288	2.5524	1.8096		1.7704
H7	2.1438	1.1051	3.1288	2.5524	1.8096	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.087	C1	C2	H6	109.243
C1	C2	H7	109.243	C2	C1	O3	124.814
C2	C1	H4	115.000	O3	C1	H4	120.186
H5	C2	H6	110.351	H5	C2	H7	110.351
H6	C2	H7	106.446

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B97D3/aug-cc-pVDZ

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	0.681
2	C	0.429
3	O	-0.462
4	H	-0.233
5	H	-0.186
6	H	-0.114
7	H	-0.114

	x	y	z	Total
	-2.793	-0.362	0.000	2.817
CHELPG
AIM
ESP

	x	y	z
x	5.753	0.239	0.000
y	0.239	4.940	0.000
z	0.000	0.000	3.670

<r²>	47.526
(<r²>)^1/2	6.894

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)