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	hartrees
Energy at 0K	-152.959290
Energy at 298.15K	-152.963325
HF Energy	-152.959290
Nuclear repulsion energy	70.269013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3005	13.63
2	A'	3168	2893	5.48
3	A'	3088	2819	95.93
4	A'	2005	1831	257.98
5	A'	1562	1426	20.48
6	A'	1529	1396	18.83
7	A'	1496	1366	8.11
8	A'	1214	1109	25.33
9	A'	958	875	4.05
10	A'	546	499	20.24
11	A"	3236	2955	13.48
12	A"	1574	1437	8.59
13	A"	1245	1137	0.36
14	A"	843	770	0.32
15	A"	164	150	2.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.917	-0.727	0.000
O3	1.185	0.397	0.000
H4	-0.499	1.447	0.000
H5	-0.347	-1.653	0.000
H6	-1.565	-0.685	0.879
H7	-1.565	-0.685	-0.879

	C1	C2	O3	H4	H5	H6	H7
C1		1.5006	1.1869	1.1054	2.1418	2.1291	2.1291
C2	1.5006		2.3839	2.2135	1.0873	1.0926	1.0926
O3	1.1869	2.3839		1.9851	2.5590	3.0829	3.0829
H4	1.1054	2.2135	1.9851		3.1033	2.5399	2.5399
H5	2.1418	1.0873	2.5590	3.1033		1.7867	1.7867
H6	2.1291	1.0926	3.0829	2.5399	1.7867		1.7582
H7	2.1291	1.0926	3.0829	2.5399	1.7867	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.697	C1	C2	H6	109.369
C1	C2	H7	109.369	C2	C1	O3	124.593
C2	C1	H4	115.457	O3	C1	H4	119.950
H5	C2	H6	110.095	H5	C2	H7	110.095
H6	C2	H7	107.141

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: HF/Sadlej_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	-0.464
2	C	2.978
3	O	-0.206
4	H	-0.687
5	H	-0.643
6	H	-0.489
7	H	-0.489

	x	y	z	Total
	-3.106	-0.287	0.000	3.119
CHELPG
AIM
ESP

	x	y	z
x	4.883	0.154	0.000
y	0.154	4.152	0.000
z	0.000	0.000	3.343

<r²>	46.485
(<r²>)^1/2	6.818

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: HF/Sadlej_pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)