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	hartrees
Energy at 0K	-153.797415
Energy at 298.15K	-153.801287
HF Energy	-153.797415
Nuclear repulsion energy	69.524748

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'	3088	3048	12.39	46.49	0.68	0.81
2	A'	2967	2928	3.24	185.42	0.01	0.02
3	A'	2778	2742	148.37	175.23	0.32	0.48
4	A'	1761	1738	190.00	12.65	0.52	0.69
5	A'	1432	1413	22.28	10.01	0.54	0.70
6	A'	1391	1373	8.86	3.70	0.43	0.60
7	A'	1343	1325	26.50	3.00	0.73	0.84
8	A'	1102	1087	26.52	2.62	0.18	0.31
9	A'	862	851	11.80	6.36	0.41	0.58
10	A'	500	494	11.61	1.45	0.31	0.47
11	A"	3023	2983	8.28	63.25	0.75	0.86
12	A"	1439	1420	9.67	3.96	0.75	0.86
13	A"	1102	1088	0.10	1.79	0.75	0.86
14	A"	751	741	1.12	3.51	0.75	0.86
15	A"	152	150	0.90	1.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	-0.932	-0.723	0.000
O3	1.207	0.390	0.000
H4	-0.508	1.456	0.000
H5	-0.379	-1.663	0.000
H6	-1.588	-0.669	0.879
H7	-1.588	-0.669	-0.879

	C1	C2	O3	H4	H5	H6	H7
C1		1.5056	1.2090	1.1183	2.1566	2.1371	2.1371
C2	1.5056		2.4115	2.2196	1.0914	1.0978	1.0978
O3	1.2090	2.4115		2.0190	2.5949	3.1155	3.1155
H4	1.1183	2.2196	2.0190		3.1221	2.5403	2.5403
H5	2.1566	1.0914	2.5949	3.1221		1.7955	1.7955
H6	2.1371	1.0978	3.1155	2.5403	1.7955		1.7573
H7	2.1371	1.0978	3.1155	2.5403	1.7955	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.284	C1	C2	H6	109.347
C1	C2	H7	109.347	C2	C1	O3	124.968
C2	C1	H4	114.738	O3	C1	H4	120.294
H5	C2	H6	110.201	H5	C2	H7	110.201
H6	C2	H7	106.332

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.390
2	C	-0.327
3	O	-0.576
4	H	0.094
5	H	0.135
6	H	0.142
7	H	0.142

	x	y	z	Total
	-2.772	-0.380	0.000	2.798
CHELPG
AIM
ESP

	x	y	z
x	5.584	0.267	0.000
y	0.267	4.796	0.000
z	0.000	0.000	3.572

<r²>	47.186
(<r²>)^1/2	6.869

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)