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	hartrees
Energy at 0K	-153.771970
Energy at 298.15K	-153.775899
HF Energy	-153.582725
Nuclear repulsion energy	69.768313

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'	3165	3042	7.80	41.40	0.70	0.82
2	A'	3047	2928	2.48	191.04	0.01	0.01
3	A'	2915	2801	112.32	164.98	0.28	0.44
4	A'	1780	1711	169.65	11.58	0.46	0.63
5	A'	1474	1417	23.28	9.24	0.54	0.70
6	A'	1427	1372	9.55	4.56	0.28	0.44
7	A'	1391	1337	21.34	1.99	0.74	0.85
8	A'	1139	1095	23.51	2.79	0.16	0.28
9	A'	896	861	8.40	6.03	0.31	0.48
10	A'	509	490	13.17	1.47	0.30	0.46
11	A"	3108	2987	6.02	58.18	0.75	0.86
12	A"	1485	1428	9.74	3.79	0.75	0.86
13	A"	1140	1096	0.03	1.04	0.75	0.86
14	A"	780	749	1.23	2.94	0.75	0.86
15	A"	159	153	1.38	0.99	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	1.206	0.376	0.000
H4	-0.486	1.455	0.000
H5	-0.384	-1.646	0.000
H6	-1.584	-0.656	0.876
H7	-1.584	-0.656	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.4992	1.2093	1.1066	2.1413	2.1270	2.1270
C2	1.4992		2.4019	2.2121	1.0859	1.0914	1.0914
O3	1.2093	2.4019		2.0066	2.5724	3.1016	3.1016
H4	1.1066	2.2121	2.0066		3.1027	2.5360	2.5360
H5	2.1413	1.0859	2.5724	3.1027		1.7857	1.7857
H6	2.1270	1.0914	3.1016	2.5360	1.7857		1.7523
H7	2.1270	1.0914	3.1016	2.5360	1.7857	1.7523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.842	C1	C2	H6	109.367
C1	C2	H7	109.367	C2	C1	O3	124.604
C2	C1	H4	115.361	O3	C1	H4	120.035
H5	C2	H6	110.195	H5	C2	H7	110.195
H6	C2	H7	106.784

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP/aug-cc-pVTZ

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	-0.061
2	C	-0.605
3	O	-0.537
4	H	0.419
5	H	0.275
6	H	0.254
7	H	0.254

	x	y	z	Total
	-2.845	-0.289	0.000	2.860
CHELPG
AIM
ESP

	x	y	z
x	5.390	0.204	-0.001
y	0.204	4.611	-0.000
z	-0.001	-0.000	3.555

<r²>	46.949
(<r²>)^1/2	6.852

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)