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	hartrees
Energy at 0K	-153.684101
Energy at 298.15K	-153.688037
HF Energy	-153.529642
Nuclear repulsion energy	69.400779

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'	3186	3054	7.78	55.55	0.73	0.84
2	A'	3058	2931	2.58	144.01	0.01	0.02
3	A'	2902	2781	144.81	161.24	0.32	0.49
4	A'	1814	1739	150.20	7.09	0.71	0.83
5	A'	1449	1389	18.38	19.90	0.66	0.80
6	A'	1423	1364	12.00	7.30	0.55	0.71
7	A'	1371	1314	17.97	4.59	0.75	0.86
8	A'	1132	1085	23.23	2.62	0.26	0.42
9	A'	899	862	6.50	6.05	0.41	0.58
10	A'	504	483	13.10	1.46	0.49	0.66
11	A"	3133	3003	7.11	73.25	0.75	0.86
12	A"	1463	1402	9.55	12.17	0.75	0.86
13	A"	1131	1084	0.70	1.61	0.75	0.86
14	A"	778	745	0.55	5.58	0.75	0.86
15	A"	171	164	0.26	1.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.936	-0.718	0.000
O3	1.210	0.384	0.000
H4	-0.509	1.461	0.000
H5	-0.368	-1.657	0.000
H6	-1.591	-0.670	0.885
H7	-1.591	-0.670	-0.885

	C1	C2	O3	H4	H5	H6	H7
C1		1.5064	1.2121	1.1208	2.1513	2.1442	2.1442
C2	1.5064		2.4119	2.2205	1.0975	1.1023	1.1023
O3	1.2121	2.4119		2.0279	2.5798	3.1207	3.1207
H4	1.1208	2.2205	2.0279		3.1214	2.5489	2.5489
H5	2.1513	1.0975	2.5798	3.1214		1.8037	1.8037
H6	2.1442	1.1023	3.1207	2.5489	1.8037		1.7700
H7	2.1442	1.1023	3.1207	2.5489	1.8037	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.435	C1	C2	H6	109.594
C1	C2	H7	109.594	C2	C1	O3	124.705
C2	C1	H4	114.597	O3	C1	H4	120.699
H5	C2	H6	110.165	H5	C2	H7	110.165
H6	C2	H7	106.818

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)