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	hartrees
Energy at 0K	-153.701984
Energy at 298.15K	-153.705903
HF Energy	-153.541998
Nuclear repulsion energy	69.362266

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'	3175	3175	8.73	42.90	0.71	0.83
2	A'	3048	3048	2.85	192.34	0.01	0.01
3	A'	2927	2927	115.42	166.58	0.29	0.45
4	A'	1770	1770	168.12	11.47	0.51	0.67
5	A'	1444	1444	22.63	10.32	0.54	0.70
6	A'	1414	1414	9.02	4.25	0.27	0.42
7	A'	1366	1366	21.02	1.96	0.75	0.86
8	A'	1130	1130	21.96	3.22	0.16	0.28
9	A'	896	896	6.54	6.12	0.32	0.48
10	A'	504	504	13.58	1.42	0.32	0.48
11	A"	3118	3118	6.99	59.89	0.75	0.86
12	A"	1455	1455	9.54	4.05	0.75	0.86
13	A"	1124	1124	0.01	1.21	0.75	0.86
14	A"	769	769	1.20	3.12	0.75	0.86
15	A"	161	161	1.38	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.942	-0.711	0.000
O3	1.214	0.374	0.000
H4	-0.485	1.467	0.000
H5	-0.386	-1.655	0.000
H6	-1.595	-0.653	0.884
H7	-1.595	-0.653	-0.884

	C1	C2	O3	H4	H5	H6	H7
C1		1.5048	1.2170	1.1156	2.1525	2.1377	2.1377
C2	1.5048		2.4131	2.2258	1.0955	1.1007	1.1007
O3	1.2170	2.4131		2.0203	2.5835	3.1185	3.1185
H4	1.1156	2.2258	2.0203		3.1239	2.5511	2.5511
H5	2.1525	1.0955	2.5835	3.1239		1.8023	1.8023
H6	2.1377	1.1007	3.1185	2.5511	1.8023		1.7676
H7	2.1377	1.1007	3.1185	2.5511	1.8023	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.760	C1	C2	H6	109.279
C1	C2	H7	109.279	C2	C1	O3	124.553
C2	C1	H4	115.490	O3	C1	H4	119.956
H5	C2	H6	110.303	H5	C2	H7	110.303
H6	C2	H7	106.827

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP/aug-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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Number	Element	Mulliken
1	C	0.674
2	C	0.423
3	O	-0.476
4	H	-0.219
5	H	-0.175
6	H	-0.114
7	H	-0.114

	x	y	z	Total
	-2.865	-0.281	0.000	2.879
CHELPG
AIM
ESP

	x	y	z
x	5.469	0.196	-0.001
y	0.196	4.634	-0.000
z	-0.001	-0.000	3.555

<r²>	47.405
(<r²>)^1/2	6.885

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)