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	hartrees
Energy at 0K	-153.906970
Energy at 298.15K	-153.910873
HF Energy	-153.906970
Nuclear repulsion energy	69.727622

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'	3135	3135	10.69	44.70	0.67	0.80
2	A'	3016	3016	3.13	195.17	0.01	0.02
3	A'	2866	2866	125.51	173.14	0.30	0.46
4	A'	1790	1790	186.45	12.28	0.49	0.66
5	A'	1470	1470	22.38	9.62	0.54	0.70
6	A'	1423	1423	10.33	3.53	0.36	0.53
7	A'	1380	1380	20.59	2.67	0.71	0.83
8	A'	1130	1130	25.02	2.75	0.19	0.31
9	A'	883	883	9.61	6.26	0.34	0.51
10	A'	499	499	12.66	1.32	0.31	0.47
11	A"	3071	3071	7.97	61.96	0.75	0.86
12	A"	1480	1480	9.06	3.90	0.75	0.86
13	A"	1131	1131	0.01	1.17	0.75	0.86
14	A"	764	764	1.24	3.29	0.75	0.86
15	A"	157	157	1.10	1.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.933	-0.716	0.000
O3	1.204	0.382	0.000
H4	-0.492	1.456	0.000
H5	-0.378	-1.652	0.000
H6	-1.585	-0.663	0.877
H7	-1.585	-0.663	-0.877

	C1	C2	O3	H4	H5	H6	H7
C1		1.5019	1.2071	1.1105	2.1469	2.1317	2.1317
C2	1.5019		2.4027	2.2168	1.0879	1.0942	1.0942
O3	1.2071	2.4027		2.0084	2.5774	3.1049	3.1049
H4	1.1105	2.2168	2.0084		3.1109	2.5408	2.5408
H5	2.1469	1.0879	2.5774	3.1109		1.7895	1.7895
H6	2.1317	1.0942	3.1049	2.5408	1.7895		1.7543
H7	2.1317	1.0942	3.1049	2.5408	1.7895	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.984	C1	C2	H6	109.397
C1	C2	H7	109.397	C2	C1	O3	124.627
C2	C1	H4	115.299	O3	C1	H4	120.074
H5	C2	H6	110.190	H5	C2	H7	110.190
H6	C2	H7	106.579

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: TPSSh/aug-cc-pVQZ

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	-0.199
2	C	-1.127
3	O	-0.434
4	H	0.624
5	H	0.434
6	H	0.351
7	H	0.351

	x	y	z	Total
	-2.798	-0.329	0.000	2.817
CHELPG
AIM
ESP

	x	y	z
x	5.466	0.236	0.000
y	0.236	4.729	0.000
z	0.000	0.000	3.587

<r²>	46.888
(<r²>)^1/2	6.847

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)