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	hartrees
Energy at 0K	-152.351457
Energy at 298.15K
HF Energy	-152.053816
Nuclear repulsion energy	68.879551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	2992	9.65
2	A'	3099	2895	1.81
3	A'	3002	2805	107.87
4	A'	1773	1656	71.56
5	A'	1571	1468	19.48
6	A'	1499	1400	4.04
7	A'	1481	1383	27.78
8	A'	1163	1086	27.00
9	A'	896	837	9.97
10	A'	504	471	12.44
11	A"	3154	2947	8.50
12	A"	1584	1480	12.31
13	A"	1198	1120	0.68
14	A"	840	785	2.05
15	A"	167	156	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.468	0.000
C2	-0.957	-0.714	0.000
O3	1.229	0.378	0.000
H4	-0.500	1.448	0.000
H5	-0.386	-1.644	0.000
H6	-1.600	-0.672	0.886
H7	-1.600	-0.672	-0.886

	C1	C2	O3	H4	H5	H6	H7
C1		1.5211	1.2320	1.1011	2.1463	2.1550	2.1550
C2	1.5211		2.4435	2.2106	1.0906	1.0951	1.0951
O3	1.2320	2.4435		2.0339	2.5871	3.1446	3.1446
H4	1.1011	2.2106	2.0339		3.0941	2.5477	2.5477
H5	2.1463	1.0906	2.5871	3.0941		1.7891	1.7891
H6	2.1550	1.0951	3.1446	2.5477	1.7891		1.7710
H7	2.1550	1.0951	3.1446	2.5477	1.7891	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.431	C1	C2	H6	109.849
C1	C2	H7	109.849	C2	C1	O3	124.800
C2	C1	H4	113.967	O3	C1	H4	121.233
H5	C2	H6	109.884	H5	C2	H7	109.884
H6	C2	H7	107.926

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)