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	hartrees
Energy at 0K	-153.679274
Energy at 298.15K	-153.683135
HF Energy	-153.679274
Nuclear repulsion energy	69.292879

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'	3083	3051	13.42	56.05	0.71	0.83
2	A'	2962	2932	2.56	147.56	0.01	0.02
3	A'	2766	2737	174.56	178.51	0.34	0.51
4	A'	1775	1756	166.32	8.73	0.70	0.83
5	A'	1427	1413	25.21	19.25	0.63	0.77
6	A'	1388	1373	11.12	8.23	0.66	0.79
7	A'	1333	1319	34.00	6.03	0.74	0.85
8	A'	1098	1086	24.63	1.81	0.33	0.50
9	A'	863	854	9.22	5.32	0.50	0.67
10	A'	493	488	11.10	1.59	0.52	0.68
11	A"	3022	2991	8.96	73.87	0.75	0.86
12	A"	1434	1419	13.40	10.89	0.75	0.86
13	A"	1093	1082	0.76	1.69	0.75	0.86
14	A"	745	737	1.35	6.80	0.75	0.86
15	A"	157	155	0.09	1.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.935	-0.722	0.000
O3	1.211	0.390	0.000
H4	-0.511	1.463	0.000
H5	-0.372	-1.664	0.000
H6	-1.596	-0.678	0.883
H7	-1.596	-0.678	-0.883

	C1	C2	O3	H4	H5	H6	H7
C1		1.5076	1.2131	1.1255	2.1566	2.1506	2.1506
C2	1.5076		2.4175	2.2259	1.0977	1.1037	1.1037
O3	1.2131	2.4175		2.0291	2.5932	3.1311	3.1311
H4	1.1255	2.2259	2.0291		3.1301	2.5581	2.5581
H5	2.1566	1.0977	2.5932	3.1301		1.8028	1.8028
H6	2.1506	1.1037	3.1311	2.5581	1.8028		1.7655
H7	2.1506	1.1037	3.1311	2.5581	1.8028	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.755	C1	C2	H6	109.924
C1	C2	H7	109.924	C2	C1	O3	125.030
C2	C1	H4	114.639	O3	C1	H4	120.331
H5	C2	H6	109.957	H5	C2	H7	109.957
H6	C2	H7	106.224

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: PBEPBEultrafine/6-311G*

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	0.096
2	C	-0.704
3	O	-0.245
4	H	0.142
5	H	0.238
6	H	0.237
7	H	0.237

	x	y	z	Total
	-2.527	-0.328	0.000	2.548
CHELPG
AIM
ESP

	x	y	z
x	4.820	0.160	0.000
y	0.160	4.183	0.000
z	0.000	0.000	2.859

<r²>	47.333
(<r²>)^1/2	6.880

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)