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	hartrees
Energy at 0K	-153.893531
Energy at 298.15K	-153.897457
HF Energy	-153.893531
Nuclear repulsion energy	69.821808

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'	3134	3030	9.98	49.32	0.69	0.82
2	A'	3022	2921	2.34	163.84	0.01	0.02
3	A'	2864	2768	130.88	161.15	0.31	0.48
4	A'	1816	1755	178.13	9.40	0.69	0.82
5	A'	1461	1412	20.72	12.71	0.61	0.76
6	A'	1426	1378	9.55	5.62	0.47	0.64
7	A'	1380	1334	25.40	3.81	0.74	0.85
8	A'	1130	1092	25.09	2.11	0.24	0.39
9	A'	886	856	10.17	5.74	0.34	0.51
10	A'	510	493	13.61	1.44	0.45	0.62
11	A"	3073	2971	7.67	65.65	0.75	0.86
12	A"	1470	1421	9.46	7.04	0.75	0.86
13	A"	1138	1100	0.27	1.30	0.75	0.86
14	A"	776	750	0.85	4.29	0.75	0.86
15	A"	161	156	0.74	1.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	-0.930	-0.718	0.000
O3	1.201	0.386	0.000
H4	-0.499	1.452	0.000
H5	-0.370	-1.651	0.000
H6	-1.582	-0.671	0.876
H7	-1.582	-0.671	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.5012	1.2036	1.1106	2.1433	2.1330	2.1330
C2	1.5012		2.4001	2.2129	1.0875	1.0933	1.0933
O3	1.2036	2.4001		2.0073	2.5725	3.1032	3.1032
H4	1.1106	2.2129	2.0073		3.1058	2.5393	2.5393
H5	2.1433	1.0875	2.5725	3.1058		1.7877	1.7877
H6	2.1330	1.0933	3.1032	2.5393	1.7877		1.7529
H7	2.1330	1.0933	3.1032	2.5393	1.7877	1.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.766	C1	C2	H6	109.592
C1	C2	H7	109.592	C2	C1	O3	124.722
C2	C1	H4	115.012	O3	C1	H4	120.265
H5	C2	H6	110.114	H5	C2	H7	110.114
H6	C2	H7	106.571

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3LYP/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	0.155
2	C	-0.260
3	O	-0.252
4	H	0.042
5	H	0.111
6	H	0.102
7	H	0.102

	x	y	z	Total
	-2.718	-0.317	0.000	2.737
CHELPG
AIM
ESP	-2.731	-0.319	0.000	2.749

	x	y	z
x	4.941	0.174	0.000
y	0.174	4.290	0.000
z	0.000	0.000	3.160

<r²>	46.828
(<r²>)^1/2	6.843

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)