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	hartrees
Energy at 0K	-153.676968
Energy at 298.15K	-153.680884
HF Energy	-153.525396
Nuclear repulsion energy	69.516690

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'	3207	3207	8.73	49.23	0.72	0.84
2	A'	3080	3080	2.39	120.53	0.01	0.03
3	A'	2944	2944	129.67	124.35	0.34	0.50
4	A'	1819	1819	133.33	5.76	0.55	0.71
5	A'	1498	1498	16.01	21.91	0.70	0.82
6	A'	1452	1452	11.58	9.10	0.59	0.75
7	A'	1411	1411	16.41	5.33	0.75	0.85
8	A'	1147	1147	23.56	3.48	0.44	0.61
9	A'	904	904	7.11	6.16	0.38	0.55
10	A'	508	508	13.32	1.26	0.48	0.65
11	A"	3149	3149	8.52	66.91	0.75	0.86
12	A"	1510	1510	8.83	14.55	0.75	0.86
13	A"	1152	1152	0.96	0.85	0.75	0.86
14	A"	786	786	0.55	7.50	0.75	0.86
15	A"	153	153	0.41	1.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.464	0.000
C2	-0.941	-0.711	0.000
O3	1.212	0.374	0.000
H4	-0.492	1.458	0.000
H5	-0.379	-1.643	0.000
H6	-1.590	-0.663	0.878
H7	-1.590	-0.663	-0.878

	C1	C2	O3	H4	H5	H6	H7
C1		1.5047	1.2152	1.1094	2.1405	2.1378	2.1378
C2	1.5047		2.4106	2.2143	1.0883	1.0934	1.0934
O3	1.2152	2.4106		2.0196	2.5692	3.1144	3.1144
H4	1.1094	2.2143	2.0196		3.1028	2.5448	2.5448
H5	2.1405	1.0883	2.5692	3.1028		1.7881	1.7881
H6	2.1378	1.0934	3.1144	2.5448	1.7881		1.7570
H7	2.1378	1.0934	3.1144	2.5448	1.7881	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.243	C1	C2	H6	109.725
C1	C2	H7	109.725	C2	C1	O3	124.477
C2	C1	H4	114.954	O3	C1	H4	120.569
H5	C2	H6	110.088	H5	C2	H7	110.088
H6	C2	H7	106.915

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP/6-31G**

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	0.297
2	C	-0.399
3	O	-0.382
4	H	0.070
5	H	0.144
6	H	0.135
7	H	0.135

	x	y	z	Total
	-2.619	-0.259	0.000	2.631
CHELPG
AIM
ESP

	x	y	z
x	4.371	0.087	-0.001
y	0.087	3.600	-0.000
z	-0.001	-0.000	2.580

<r²>	46.895
(<r²>)^1/2	6.848

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)