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	hartrees
Energy at 0K	-153.764498
Energy at 298.15K	-153.768395
HF Energy	-153.764498
Nuclear repulsion energy	69.724491

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'	3194	3041	6.08	51.88	0.72	0.84
2	A'	3070	2923	1.78	162.61	0.01	0.02
3	A'	2962	2821	112.76	153.38	0.34	0.50
4	A'	1877	1787	205.89	12.06	0.52	0.68
5	A'	1470	1400	22.06	14.95	0.67	0.80
6	A'	1432	1363	16.75	5.38	0.41	0.58
7	A'	1385	1318	22.39	3.71	0.67	0.80
8	A'	1137	1082	25.83	3.17	0.36	0.53
9	A'	904	861	5.62	6.18	0.40	0.57
10	A'	511	487	14.85	1.25	0.39	0.56
11	A"	3140	2990	5.15	69.49	0.75	0.86
12	A"	1478	1408	13.50	8.49	0.75	0.86
13	A"	1141	1087	0.17	1.34	0.75	0.86
14	A"	775	738	1.22	5.94	0.75	0.86
15	A"	145	138	1.23	1.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.464	0.000
C2	-0.935	-0.712	0.000
O3	1.204	0.375	0.000
H4	-0.481	1.465	0.000
H5	-0.372	-1.646	0.000
H6	-1.584	-0.663	0.881
H7	-1.584	-0.663	-0.881

	C1	C2	O3	H4	H5	H6	H7
C1		1.5028	1.2072	1.1100	2.1424	2.1347	2.1347
C2	1.5028		2.3993	2.2237	1.0903	1.0952	1.0952
O3	1.2072	2.3993		2.0067	2.5621	3.1028	3.1028
H4	1.1100	2.2237	2.0067		3.1122	2.5536	2.5536
H5	2.1424	1.0903	2.5621	3.1122		1.7921	1.7921
H6	2.1347	1.0952	3.1028	2.5536	1.7921		1.7610
H7	2.1347	1.0952	3.1028	2.5536	1.7921	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.405	C1	C2	H6	109.504
C1	C2	H7	109.504	C2	C1	O3	124.224
C2	C1	H4	115.846	O3	C1	H4	119.930
H5	C2	H6	110.168	H5	C2	H7	110.168
H6	C2	H7	107.026

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: M06-2X/6-31+G**

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	0.256
2	C	-0.565
3	O	-0.374
4	H	0.121
5	H	0.196
6	H	0.183
7	H	0.183

	x	y	z	Total
	-2.948	-0.257	0.000	2.959
CHELPG
AIM
ESP

	x	y	z
x	5.026	0.114	0.000
y	0.114	4.069	0.000
z	0.000	0.000	3.041

<r²>	46.927
(<r²>)^1/2	6.850

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)