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	hartrees
Energy at 0K	-153.489725
Energy at 298.15K
HF Energy	-152.932509
Nuclear repulsion energy	69.697320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3033	6.16
2	A'	3087	2919	1.91
3	A'	2971	2809	97.41
4	A'	1857	1755	130.64
5	A'	1496	1414	15.12
6	A'	1459	1379	12.12
7	A'	1411	1334	14.06
8	A'	1148	1085	22.14
9	A'	908	859	5.55
10	A'	506	479	13.82
11	A"	3159	2987	6.19
12	A"	1504	1422	7.67
13	A"	1157	1094	0.52
14	A"	790	747	0.72
15	A"	164	155	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.465	0.000
C2	-0.933	-0.720	0.000
O3	1.203	0.386	0.000
H4	-0.500	1.453	0.000
H5	-0.363	-1.648	0.000
H6	-1.581	-0.678	0.880
H7	-1.581	-0.678	-0.880

	C1	C2	O3	H4	H5	H6	H7
C1		1.5079	1.2052	1.1079	2.1439	2.1401	2.1401
C2	1.5079		2.4047	2.2163	1.0893	1.0938	1.0938
O3	1.2052	2.4047		2.0097	2.5664	3.1073	3.1073
H4	1.1079	2.2163	2.0097		3.1048	2.5469	2.5469
H5	2.1439	1.0893	2.5664	3.1048		1.7891	1.7891
H6	2.1401	1.0938	3.1073	2.5469	1.7891		1.7598
H7	2.1401	1.0938	3.1073	2.5469	1.7891	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.227	C1	C2	H6	109.660
C1	C2	H7	109.660	C2	C1	O3	124.445
C2	C1	H4	114.972	O3	C1	H4	120.583
H5	C2	H6	110.064	H5	C2	H7	110.064
H6	C2	H7	107.110

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: CCSD/6-31G(2df,p)

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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All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: CCSD/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)