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	hartrees
Energy at 0K	-151.811147
Energy at 298.15K	-151.814949
HF Energy	-151.811147
Nuclear repulsion energy	68.252294

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'	3568	3568	0.69	23.80	0.75	0.86
2	A'	3379	3379	1.75	41.54	0.01	0.02
3	A'	3289	3289	27.87	46.61	0.35	0.52
4	A'	1947	1947	31.42	2.66	0.08	0.15
5	A'	1675	1675	7.10	18.23	0.74	0.85
6	A'	1555	1555	9.22	6.28	0.74	0.85
7	A'	1506	1506	10.63	9.48	0.74	0.85
8	A'	1191	1191	24.88	5.41	0.57	0.72
9	A'	974	974	4.32	4.86	0.33	0.50
10	A'	504	504	6.14	1.15	0.58	0.73
11	A"	3540	3540	0.42	30.73	0.75	0.86
12	A"	1674	1674	5.64	14.28	0.75	0.86
13	A"	1173	1173	1.12	0.13	0.75	0.86
14	A"	818	818	3.36	3.08	0.75	0.86
15	A"	153	153	0.39	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.477	0.000
C2	-0.959	-0.735	0.000
O3	1.235	0.394	0.000
H4	-0.528	1.464	0.000
H5	-0.393	-1.672	0.000
H6	-1.603	-0.698	0.888
H7	-1.603	-0.698	-0.888

	C1	C2	O3	H4	H5	H6	H7
C1		1.5457	1.2380	1.1192	2.1848	2.1764	2.1764
C2	1.5457		2.4681	2.2406	1.0947	1.0970	1.0970
O3	1.2380	2.4681		2.0624	2.6310	3.1677	3.1677
H4	1.1192	2.2406	2.0624		3.1387	2.5719	2.5719
H5	2.1848	1.0947	2.6310	3.1387		1.7888	1.7888
H6	2.1764	1.0970	3.1677	2.5719	1.7888		1.7757
H7	2.1764	1.0970	3.1677	2.5719	1.7888	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.507	C1	C2	H6	109.716
C1	C2	H7	109.716	C2	C1	O3	124.532
C2	C1	H4	113.475	O3	C1	H4	121.992
H5	C2	H6	109.402	H5	C2	H7	109.402
H6	C2	H7	108.056

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: M06-2X/STO-3G

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	0.103
2	C	-0.237
3	O	-0.175
4	H	0.056
5	H	0.086
6	H	0.084
7	H	0.084

	x	y	z	Total
	-1.635	-0.110	0.000	1.639
CHELPG
AIM
ESP

	x	y	z
x	2.450	0.072	0.000
y	0.072	1.749	0.000
z	0.000	0.000	1.156

<r²>	47.385
(<r²>)^1/2	6.884

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)