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	hartrees
Energy at 0K	-153.787057
Energy at 298.15K	-153.790971
HF Energy	-153.787057
Nuclear repulsion energy	68.896722

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'	3173	3052	14.25	53.33	0.71	0.83
2	A'	3040	2925	4.09	146.31	0.01	0.02
3	A'	2954	2842	129.70	137.13	0.37	0.54
4	A'	1722	1656	114.05	4.08	0.53	0.69
5	A'	1513	1456	25.25	25.71	0.69	0.82
6	A'	1445	1390	10.95	12.04	0.68	0.81
7	A'	1434	1380	25.13	8.89	0.68	0.81
8	A'	1154	1110	27.65	3.93	0.50	0.66
9	A'	915	880	8.48	6.05	0.35	0.52
10	A'	501	482	12.76	1.81	0.56	0.71
11	A"	3104	2987	11.44	78.42	0.75	0.86
12	A"	1525	1467	14.09	18.07	0.75	0.86
13	A"	1150	1107	0.54	0.42	0.75	0.86
14	A"	800	769	2.93	8.23	0.75	0.86
15	A"	150	144	0.27	1.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.466	0.000
C2	-0.962	-0.692	0.000
O3	1.235	0.350	0.000
H4	-0.462	1.470	0.000
H5	-0.420	-1.639	0.000
H6	-1.614	-0.638	0.881
H7	-1.614	-0.638	-0.881

	C1	C2	O3	H4	H5	H6	H7
C1		1.5052	1.2407	1.1057	2.1464	2.1451	2.1451
C2	1.5052		2.4319	2.2189	1.0914	1.0978	1.0978
O3	1.2407	2.4319		2.0338	2.5880	3.1423	3.1423
H4	1.1057	2.2189	2.0338		3.1095	2.5591	2.5591
H5	2.1464	1.0914	2.5880	3.1095		1.7902	1.7902
H6	2.1451	1.0978	3.1423	2.5591	1.7902		1.7629
H7	2.1451	1.0978	3.1423	2.5591	1.7902	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.494	C1	C2	H6	110.010
C1	C2	H7	110.010	C2	C1	O3	124.385
C2	C1	H4	115.553	O3	C1	H4	120.062
H5	C2	H6	109.719	H5	C2	H7	109.719
H6	C2	H7	106.818

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: TPSSh/6-31G

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	0.224
2	C	-0.523
3	O	-0.386
4	H	0.130
5	H	0.192
6	H	0.182
7	H	0.182

	x	y	z	Total
	-2.943	-0.225	0.000	2.952
CHELPG
AIM
ESP

	x	y	z
x	4.529	0.086	0.000
y	0.086	3.482	0.000
z	0.000	0.000	2.461

<r²>	47.515
(<r²>)^1/2	6.893

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)