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	hartrees
Energy at 0K	-153.487201
Energy at 298.15K	-153.491149
HF Energy	-152.932216
Nuclear repulsion energy	69.777594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3247	3052	3.29	42.07	0.74	0.85
2	A'	3115	2928	0.72	104.68	0.01	0.02
3	A'	2973	2795	106.95	113.46	0.32	0.48
4	A'	1808	1700	107.98	5.21	0.48	0.65
5	A'	1501	1411	17.59	18.18	0.68	0.81
6	A'	1451	1364	10.76	7.87	0.53	0.69
7	A'	1403	1318	20.45	3.00	0.75	0.85
8	A'	1151	1082	22.02	2.95	0.36	0.53
9	A'	914	859	6.31	5.52	0.34	0.50
10	A'	504	474	12.43	1.12	0.40	0.57
11	A"	3202	3010	2.48	56.43	0.75	0.86
12	A"	1514	1423	8.65	10.97	0.75	0.86
13	A"	1151	1082	0.81	1.11	0.75	0.86
14	A"	791	744	1.08	5.00	0.75	0.86
15	A"	169	159	0.56	0.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	-0.936	-0.711	0.000
O3	1.207	0.378	0.000
H4	-0.498	1.449	0.000
H5	-0.377	-1.642	0.000
H6	-1.582	-0.661	0.877
H7	-1.582	-0.661	-0.877

	C1	C2	O3	H4	H5	H6	H7
C1		1.4986	1.2094	1.1072	2.1354	2.1282	2.1282
C2	1.4986		2.4029	2.2034	1.0862	1.0905	1.0905
O3	1.2094	2.4029		2.0132	2.5662	3.1025	3.1025
H4	1.1072	2.2034	2.0132		3.0932	2.5291	2.5291
H5	2.1354	1.0862	2.5662	3.0932		1.7844	1.7844
H6	2.1282	1.0905	3.1025	2.5291	1.7844		1.7533
H7	2.1282	1.0905	3.1025	2.5291	1.7844	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.389	C1	C2	H6	109.560
C1	C2	H7	109.560	C2	C1	O3	124.736
C2	C1	H4	114.638	O3	C1	H4	120.626
H5	C2	H6	110.127	H5	C2	H7	110.127
H6	C2	H7	107.014

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)