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	hartrees
Energy at 0K	-153.772273
Energy at 298.15K	-153.776198
HF Energy	-153.586781
Nuclear repulsion energy	69.803182

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'	3170	3170	8.34	45.71	0.70	0.83
2	A'	3052	3052	2.34	167.41	0.01	0.02
3	A'	2916	2916	118.33	153.09	0.31	0.47
4	A'	1789	1789	160.22	8.88	0.59	0.74
5	A'	1473	1473	21.62	11.83	0.60	0.75
6	A'	1434	1434	9.47	6.18	0.38	0.55
7	A'	1391	1391	21.80	2.84	0.75	0.86
8	A'	1140	1140	24.01	2.49	0.20	0.33
9	A'	896	896	8.64	5.99	0.33	0.50
10	A'	510	510	13.30	1.49	0.44	0.61
11	A"	3113	3113	6.54	60.26	0.75	0.86
12	A"	1485	1485	9.65	6.44	0.75	0.86
13	A"	1143	1143	0.10	0.93	0.75	0.86
14	A"	781	781	0.89	4.25	0.75	0.86
15	A"	160	160	1.01	0.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.934	-0.712	0.000
O3	1.205	0.378	0.000
H4	-0.489	1.454	0.000
H5	-0.379	-1.646	0.000
H6	-1.583	-0.660	0.876
H7	-1.583	-0.660	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.4996	1.2076	1.1068	2.1401	2.1281	2.1281
C2	1.4996		2.4008	2.2115	1.0858	1.0913	1.0913
O3	1.2076	2.4008		2.0063	2.5695	3.1009	3.1009
H4	1.1068	2.2115	2.0063		3.1012	2.5363	2.5363
H5	2.1401	1.0858	2.5695	3.1012		1.7854	1.7854
H6	2.1281	1.0913	3.1009	2.5363	1.7854		1.7520
H7	2.1281	1.0913	3.1009	2.5363	1.7854	1.7520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.720	C1	C2	H6	109.442
C1	C2	H7	109.442	C2	C1	O3	124.596
C2	C1	H4	115.267	O3	C1	H4	120.137
H5	C2	H6	110.185	H5	C2	H7	110.185
H6	C2	H7	106.783

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP/Def2TZVPP

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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Number	Element	Mulliken
1	C	0.144
2	C	-0.190
3	O	-0.277
4	H	0.044
5	H	0.101
6	H	0.089
7	H	0.089

	x	y	z	Total
	-2.760	-0.291	0.000	2.775
CHELPG
AIM
ESP

	x	y	z
x	5.048	0.157	-0.002
y	0.157	4.246	-0.000
z	-0.002	-0.000	3.243

<r²>	46.872
(<r²>)^1/2	6.846

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)