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	hartrees
Energy at 0K	-152.978549
Energy at 298.15K	-152.982484
HF Energy	-152.978549
Nuclear repulsion energy	68.960660

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'	3158	3038	9.38	47.65	0.70	0.82
2	A'	3045	2929	1.29	108.85	0.02	0.03
3	A'	2893	2783	131.86	113.74	0.35	0.52
4	A'	1755	1688	91.92	3.05	0.46	0.63
5	A'	1520	1463	22.88	26.24	0.72	0.84
6	A'	1457	1401	3.34	11.73	0.69	0.82
7	A'	1430	1375	36.67	8.02	0.74	0.85
8	A'	1135	1091	28.46	3.45	0.53	0.69
9	A'	880	846	13.25	5.51	0.32	0.48
10	A'	493	475	10.61	1.35	0.54	0.70
11	A"	3095	2977	6.33	66.60	0.75	0.86
12	A"	1540	1482	13.89	18.94	0.75	0.86
13	A"	1164	1119	1.47	0.92	0.75	0.86
14	A"	818	787	3.18	7.50	0.75	0.86
15	A"	168	162	0.03	1.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.951	-0.717	0.000
O3	1.227	0.384	0.000
H4	-0.521	1.441	0.000
H5	-0.388	-1.652	0.000
H6	-1.600	-0.669	0.884
H7	-1.600	-0.669	-0.884

	C1	C2	O3	H4	H5	H6	H7
C1		1.5143	1.2291	1.1088	2.1499	2.1495	2.1495
C2	1.5143		2.4399	2.1999	1.0919	1.0978	1.0978
O3	1.2291	2.4399		2.0421	2.5994	3.1434	3.1434
H4	1.1088	2.1999	2.0421		3.0962	2.5290	2.5290
H5	2.1499	1.0919	2.5994	3.0962		1.7938	1.7938
H6	2.1495	1.0978	3.1434	2.5290	1.7938		1.7675
H7	2.1495	1.0978	3.1434	2.5290	1.7938	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.108	C1	C2	H6	109.721
C1	C2	H7	109.721	C2	C1	O3	125.266
C2	C1	H4	113.089	O3	C1	H4	121.645
H5	C2	H6	110.012	H5	C2	H7	110.012
H6	C2	H7	107.220

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3LYP/3-21G*

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	0.249
2	C	-0.659
3	O	-0.406
4	H	0.152
5	H	0.225
6	H	0.220
7	H	0.220

	x	y	z	Total
	-2.522	-0.290	0.000	2.539
CHELPG
AIM
ESP

	x	y	z
x	4.072	0.099	0.000
y	0.099	3.305	0.000
z	0.000	0.000	2.263

<r²>	47.536
(<r²>)^1/2	6.895

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)