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	hartrees
Energy at 0K	-152.957916
Energy at 298.15K	-152.961944
HF Energy	-152.957916
Nuclear repulsion energy	70.441437

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'	3277	2977	18.84	52.10	0.71	0.83
2	A'	3166	2876	6.80	150.64	0.01	0.02
3	A'	3085	2803	120.05	122.21	0.39	0.56
4	A'	2013	1829	246.51	10.83	0.67	0.80
5	A'	1578	1434	20.04	13.65	0.69	0.82
6	A'	1547	1405	19.08	4.78	0.40	0.57
7	A'	1505	1367	11.55	2.99	0.67	0.80
8	A'	1221	1109	28.26	2.84	0.33	0.49
9	A'	952	865	4.94	6.94	0.29	0.45
10	A'	547	497	20.36	1.28	0.49	0.65
11	A"	3222	2927	20.68	69.04	0.75	0.86
12	A"	1590	1445	10.13	8.89	0.75	0.86
13	A"	1253	1138	0.82	0.91	0.75	0.86
14	A"	849	771	0.05	4.99	0.75	0.86
15	A"	162	148	1.91	0.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.914	-0.731	0.000
O3	1.180	0.402	0.000
H4	-0.504	1.438	0.000
H5	-0.338	-1.647	0.000
H6	-1.557	-0.696	0.876
H7	-1.557	-0.696	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.5034	1.1819	1.0986	2.1359	2.1292	2.1292
C2	1.5034		2.3816	2.2077	1.0819	1.0870	1.0870
O3	1.1819	2.3816		1.9778	2.5501	3.0769	3.0769
H4	1.0986	2.2077	1.9778		3.0894	2.5357	2.5357
H5	2.1359	1.0819	2.5501	3.0894		1.7771	1.7771
H6	2.1292	1.0870	3.0769	2.5357	1.7771		1.7512
H7	2.1292	1.0870	3.0769	2.5357	1.7771	1.7512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.355	C1	C2	H6	109.516
C1	C2	H7	109.516	C2	C1	O3	124.540
C2	C1	H4	115.209	O3	C1	H4	120.251
H5	C2	H6	110.037	H5	C2	H7	110.037
H6	C2	H7	107.326

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: HF/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	0.260
2	C	-0.289
3	O	-0.372
4	H	0.057
5	H	0.124
6	H	0.110
7	H	0.110

	x	y	z	Total
	-2.968	-0.244	0.000	2.978
CHELPG
AIM
ESP

	x	y	z
x	4.315	0.067	0.000
y	0.067	3.539	0.000
z	0.000	0.000	2.697

<r²>	46.292
(<r²>)^1/2	6.804

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)