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	hartrees
Energy at 0K	-153.429251
Energy at 298.15K	-153.433169
HF Energy	-152.937529
Nuclear repulsion energy	69.165976

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'	3202	3202	6.90	39.46	0.73	0.84
2	A'	3065	3065	2.69	188.89	0.01	0.01
3	A'	2962	2962	108.47	161.95	0.27	0.43
4	A'	1748	1748	132.63	10.86	0.43	0.60
5	A'	1452	1452	21.39	10.25	0.53	0.69
6	A'	1414	1414	8.94	5.47	0.23	0.38
7	A'	1366	1366	18.85	1.42	0.69	0.82
8	A'	1134	1134	20.26	3.66	0.16	0.28
9	A'	901	901	5.29	5.79	0.28	0.44
10	A'	502	502	12.63	1.58	0.28	0.43
11	A"	3152	3152	5.83	55.66	0.75	0.86
12	A"	1464	1464	9.45	3.83	0.75	0.86
13	A"	1121	1121	0.02	0.98	0.75	0.86
14	A"	768	768	1.31	2.96	0.75	0.86
15	A"	160	160	1.39	0.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.463	0.000
C2	-0.948	-0.707	0.000
O3	1.221	0.367	0.000
H4	-0.478	1.471	0.000
H5	-0.396	-1.654	0.000
H6	-1.601	-0.644	0.885
H7	-1.601	-0.644	-0.885

	C1	C2	O3	H4	H5	H6	H7
C1		1.5062	1.2246	1.1153	2.1541	2.1380	2.1380
C2	1.5062		2.4203	2.2279	1.0964	1.1015	1.1015
O3	1.2246	2.4203		2.0263	2.5882	3.1249	3.1249
H4	1.1153	2.2279	2.0263		3.1260	2.5524	2.5524
H5	2.1541	1.0964	2.5882	3.1260		1.8042	1.8042
H6	2.1380	1.1015	3.1249	2.5524	1.8042		1.7706
H7	2.1380	1.1015	3.1249	2.5524	1.8042	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.741	C1	C2	H6	109.163
C1	C2	H7	109.163	C2	C1	O3	124.502
C2	C1	H4	115.583	O3	C1	H4	119.914
H5	C2	H6	110.351	H5	C2	H7	110.351
H6	C2	H7	106.984

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: MP2=FULL/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: MP2=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)