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	hartrees
Energy at 0K	-153.780311
Energy at 298.15K
HF Energy	-153.780311
Nuclear repulsion energy	69.559649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3062	6.44
2	A'	3040	2934	1.73
3	A'	2870	2770	142.99
4	A'	1847	1782	177.81
5	A'	1428	1378	19.59
6	A'	1410	1361	13.12
7	A'	1350	1302	23.67
8	A'	1122	1082	24.86
9	A'	895	864	6.75
10	A'	503	486	12.95
11	A"	3117	3008	4.66
12	A"	1440	1389	10.78
13	A"	1122	1082	1.10
14	A"	768	741	1.14
15	A"	168	162	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	-0.931	-0.718	0.000
O3	1.205	0.386	0.000
H4	-0.511	1.461	0.000
H5	-0.364	-1.659	0.000
H6	-1.589	-0.671	0.884
H7	-1.589	-0.671	-0.884

	C1	C2	O3	H4	H5	H6	H7
C1		1.5018	1.2072	1.1231	2.1501	2.1418	2.1418
C2	1.5018		2.4043	2.2189	1.0981	1.1032	1.1032
O3	1.2072	2.4043		2.0243	2.5774	3.1154	3.1154
H4	1.1231	2.2189	2.0243		3.1228	2.5475	2.5475
H5	2.1501	1.0981	2.5774	3.1228		1.8048	1.8048
H6	2.1418	1.1032	3.1154	2.5475	1.8048		1.7683
H7	2.1418	1.1032	3.1154	2.5475	1.8048	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.624	C1	C2	H6	109.659
C1	C2	H7	109.659	C2	C1	O3	124.779
C2	C1	H4	114.651	O3	C1	H4	120.571
H5	C2	H6	110.140	H5	C2	H7	110.140
H6	C2	H7	106.532

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3PW91/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	0.100
2	C	-0.111
3	O	-0.201
4	H	0.005
5	H	0.066
6	H	0.070
7	H	0.070

	x	y	z	Total
	-2.557	-0.322	0.000	2.577
CHELPG
AIM
ESP

	x	y	z
x	4.493	0.137	0.000
y	0.137	3.909	0.000
z	0.000	0.000	2.707

<r²>	46.771
(<r²>)^1/2	6.839

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)