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	hartrees
Energy at 0K	-191.981675
Energy at 298.15K	-191.988036
HF Energy	-191.981675
Nuclear repulsion energy	118.396917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2965	9.26
2	A'	3060	2898	76.62
3	A'	3050	2889	3.47
4	A'	3040	2880	42.91
5	A'	1793	1698	77.77
6	A'	1560	1478	9.62
7	A'	1510	1430	19.98
8	A'	1472	1394	18.22
9	A'	1461	1384	2.59
10	A'	1372	1300	14.95
11	A'	1130	1070	21.58
12	A'	1029	975	0.79
13	A'	873	827	20.02
14	A'	695	658	3.96
15	A'	292	277	11.15
16	A"	3120	2955	10.82
17	A"	3081	2919	1.34
18	A"	1560	1478	10.19
19	A"	1314	1245	0.24
20	A"	1180	1117	0.79
21	A"	941	891	1.85
22	A"	710	672	8.52
23	A"	240	228	1.09
24	A"	93	88	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.434	0.402	0.000
C2	0.000	0.946	0.000
C3	-1.003	-0.188	0.000
O4	-0.686	-1.375	0.000
H5	2.163	1.215	0.000
H6	1.597	-0.224	0.881
H7	1.597	-0.224	-0.881
H8	-0.195	1.574	0.880
H9	-0.195	1.574	-0.880
H10	-2.061	0.124	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5335	2.5079	2.7661	1.0922	1.0931	1.0931	2.1911	2.1911	3.5061
C2	1.5335		1.5144	2.4197	2.1800	2.1665	2.1665	1.0988	1.0988	2.2188
C3	2.5079	1.5144		1.2278	3.4639	2.7455	2.7455	2.1292	2.1292	1.1029
O4	2.7661	2.4197	1.2278		3.8504	2.7039	2.7039	3.1158	3.1158	2.0339
H5	1.0922	2.1800	3.4639	3.8504		1.7800	1.7800	2.5427	2.5427	4.3630
H6	1.0931	2.1665	2.7455	2.7039	1.7800		1.7621	2.5380	3.0894	3.7784
H7	1.0931	2.1665	2.7455	2.7039	1.7800	1.7621		3.0894	2.5380	3.7784
H8	2.1911	1.0988	2.1292	3.1158	2.5427	2.5380	3.0894		1.7607	2.5215
H9	2.1911	1.0988	2.1292	3.1158	2.5427	3.0894	2.5380	1.7607		2.5215
H10	3.5061	2.2188	1.1029	2.0339	4.3630	3.7784	3.7784	2.5215	2.5215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.737	C1	C2	H8	111.627
C1	C2	H9	111.627	C2	C1	H5	111.138
C2	C1	H6	110.015	C2	C1	H7	110.015
C2	C3	O4	123.524	C2	C3	H10	115.030
C3	C2	H8	108.080	C3	C2	H9	108.080
O4	C3	H10	121.446	H5	C1	H6	109.087
H5	C1	H7	109.087	H6	C1	H7	107.415
H8	C2	H9	106.493

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: M06-2X/3-21G*

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	-0.560
2	C	-0.544
3	C	0.266
4	O	-0.426
5	H	0.198
6	H	0.215
7	H	0.215
8	H	0.230
9	H	0.230
10	H	0.175

	x	y	z	Total
	-0.216	2.520	0.000	2.529
CHELPG
AIM
ESP

	x	y	z
x	4.878	-0.058	0.000
y	-0.058	5.153	0.000
z	0.000	0.000	3.535

<r²>	83.500
(<r²>)^1/2	9.138

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)