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	hartrees
Energy at 0K	-153.560794
Energy at 298.15K
HF Energy	-152.973490
Nuclear repulsion energy	69.780859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3024	8.59
2	A'	3052	2911	3.44
3	A'	2947	2811	97.31
4	A'	1823	1739	163.09
5	A'	1488	1419	20.13
6	A'	1441	1374	12.14
7	A'	1406	1341	13.05
8	A'	1148	1095	22.71
9	A'	906	864	6.08
10	A'	511	488	14.20
11	A"	3119	2974	8.25
12	A"	1496	1427	8.85
13	A"	1148	1094	0.02
14	A"	785	749	0.92
15	A"	157	149	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.463	0.000
C2	-0.933	-0.716	0.000
O3	1.203	0.380	0.000
H4	-0.487	1.457	0.000
H5	-0.374	-1.648	0.000
H6	-1.581	-0.666	0.879
H7	-1.581	-0.666	-0.879

	C1	C2	O3	H4	H5	H6	H7
C1		1.5036	1.2057	1.1066	2.1441	2.1322	2.1322
C2	1.5036		2.4006	2.2180	1.0875	1.0926	1.0926
O3	1.2057	2.4006		2.0037	2.5687	3.1007	3.1007
H4	1.1066	2.2180	2.0037		3.1072	2.5448	2.5448
H5	2.1441	1.0875	2.5687	3.1072		1.7871	1.7871
H6	2.1322	1.0926	3.1007	2.5448	1.7871		1.7573
H7	2.1322	1.0926	3.1007	2.5448	1.7871	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.661	C1	C2	H6	109.408
C1	C2	H7	109.408	C2	C1	O3	124.409
C2	C1	H4	115.535	O3	C1	H4	120.056
H5	C2	H6	110.113	H5	C2	H7	110.113
H6	C2	H7	107.064

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: QCISD/6-311+G(3df,2p)

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: QCISD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)