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	hartrees
Energy at 0K	-153.447061
Energy at 298.15K
HF Energy	-152.938016
Nuclear repulsion energy	69.167623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3161	10.73
2	A'	3038	3038	4.50
3	A'	2948	2948	99.65
4	A'	1803	1803	156.22
5	A'	1456	1456	18.38
6	A'	1422	1422	10.58
7	A'	1378	1378	11.81
8	A'	1135	1135	20.69
9	A'	902	902	4.51
10	A'	505	505	14.08
11	A"	3110	3110	10.51
12	A"	1465	1465	7.99
13	A"	1129	1129	0.01
14	A"	773	773	0.81
15	A"	159	159	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.466	0.000
C2	-0.943	-0.718	0.000
O3	1.215	0.379	0.000
H4	-0.488	1.471	0.000
H5	-0.379	-1.662	0.000
H6	-1.596	-0.663	0.889
H7	-1.596	-0.663	-0.889

	C1	C2	O3	H4	H5	H6	H7
C1		1.5135	1.2177	1.1170	2.1616	2.1480	2.1480
C2	1.5135		2.4200	2.2354	1.0995	1.1046	1.1046
O3	1.2177	2.4200		2.0228	2.5893	3.1269	3.1269
H4	1.1170	2.2354	2.0228		3.1347	2.5637	2.5637
H5	2.1616	1.0995	2.5893	3.1347		1.8080	1.8080
H6	2.1480	1.1046	3.1269	2.5637	1.8080		1.7775
H7	2.1480	1.1046	3.1269	2.5637	1.8080	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.634	C1	C2	H6	109.268
C1	C2	H7	109.268	C2	C1	O3	124.416
C2	C1	H4	115.557	O3	C1	H4	120.026
H5	C2	H6	110.226	H5	C2	H7	110.226
H6	C2	H7	107.144

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: CCSD/daug-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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All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: CCSD/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)