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	hartrees
Energy at 0K	-153.444540
Energy at 298.15K
HF Energy	-152.938083
Nuclear repulsion energy	69.386335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3193	9.30
2	A'	3067	3067	3.51
3	A'	2986	2986	92.62
4	A'	1848	1848	161.76
5	A'	1460	1460	18.70
6	A'	1437	1437	11.94
7	A'	1382	1382	14.08
8	A'	1140	1140	21.63
9	A'	910	910	4.51
10	A'	509	509	15.25
11	A"	3141	3141	8.59
12	A"	1468	1468	8.51
13	A"	1137	1137	0.01
14	A"	777	777	1.08
15	A"	163	163	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.466	0.000
C2	-0.938	-0.718	0.000
O3	1.209	0.380	0.000
H4	-0.486	1.469	0.000
H5	-0.372	-1.659	0.000
H6	-1.591	-0.666	0.887
H7	-1.591	-0.666	-0.887

	C1	C2	O3	H4	H5	H6	H7
C1		1.5105	1.2119	1.1145	2.1565	2.1446	2.1446
C2	1.5105		2.4115	2.2329	1.0976	1.1025	1.1025
O3	1.2119	2.4115		2.0146	2.5795	3.1178	3.1178
H4	1.1145	2.2329	2.0146		3.1291	2.5621	2.5621
H5	2.1565	1.0976	2.5795	3.1291		1.8048	1.8048
H6	2.1446	1.1025	3.1178	2.5621	1.8048		1.7736
H7	2.1446	1.1025	3.1178	2.5621	1.8048	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.549	C1	C2	H6	109.326
C1	C2	H7	109.326	C2	C1	O3	124.336
C2	C1	H4	115.736	O3	C1	H4	119.927
H5	C2	H6	110.237	H5	C2	H7	110.237
H6	C2	H7	107.096

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: MP3=FULL/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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All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: MP3=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)