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	hartrees
Energy at 0K	-193.069538
Energy at 298.15K	-193.075745
HF Energy	-193.069538
Nuclear repulsion energy	117.183281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3033	22.93
2	A'	2988	2965	18.84
3	A'	2934	2912	25.41
4	A'	2771	2750	164.57
5	A'	1749	1735	123.75
6	A'	1478	1467	5.97
7	A'	1424	1413	12.59
8	A'	1394	1384	9.37
9	A'	1382	1371	2.15
10	A'	1323	1313	8.30
11	A'	1079	1070	14.78
12	A'	974	967	1.28
13	A'	822	816	22.52
14	A'	651	646	3.75
15	A'	249	247	8.10
16	A"	3059	3035	23.69
17	A"	2955	2933	13.22
18	A"	1472	1461	4.74
19	A"	1246	1236	0.20
20	A"	1111	1102	0.09
21	A"	875	868	2.89
22	A"	653	648	2.95
23	A"	222	220	0.16
24	A"	123	122	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.468	0.467	0.000
C2	0.000	0.921	0.000
C3	-1.008	-0.220	0.000
O4	-0.717	-1.409	0.000
H5	2.147	1.333	0.000
H6	1.688	-0.148	0.886
H7	1.688	-0.148	-0.886
H8	-0.234	1.559	0.876
H9	-0.234	1.559	-0.876
H10	-2.083	0.109	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5368	2.5692	2.8797	1.1004	1.1002	1.1002	2.2036	2.2036	3.5690
C2	1.5368		1.5224	2.4379	2.1858	2.1856	2.1856	1.1083	1.1083	2.2357
C3	2.5692	1.5224		1.2240	3.5159	2.8386	2.8386	2.1287	2.1287	1.1244
O4	2.8797	2.4379	1.2240		3.9646	2.8566	2.8566	3.1322	3.1322	2.0419
H5	1.1004	2.1858	3.5159	3.9646		1.7852	1.7852	2.5463	2.5463	4.4031
H6	1.1002	2.1856	2.8386	2.8566	1.7852		1.7714	2.5704	3.1159	3.8822
H7	1.1002	2.1856	2.8386	2.8566	1.7852	1.7714		3.1159	2.5704	3.8822
H8	2.2036	1.1083	2.1287	3.1322	2.5463	2.5704	3.1159		1.7512	2.5081
H9	2.2036	1.1083	2.1287	3.1322	2.5463	3.1159	2.5704	1.7512		2.5081
H10	3.5690	2.2357	1.1244	2.0419	4.4031	3.8822	3.8822	2.5081	2.5081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.246	C1	C2	H8	111.813
C1	C2	H9	111.813	C2	C1	H5	110.874
C2	C1	H6	110.871	C2	C1	H7	110.871
C2	C3	O4	124.816	C2	C3	H10	114.444
C3	C2	H8	106.980	C3	C2	H9	106.980
O4	C3	H10	120.740	H5	C1	H6	108.435
H5	C1	H7	108.435	H6	C1	H7	107.232
H8	C2	H9	104.375

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: BLYP/6-31G**

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	-0.276
2	C	-0.216
3	C	0.282
4	O	-0.364
5	H	0.089
6	H	0.111
7	H	0.111
8	H	0.109
9	H	0.109
10	H	0.044

	x	y	z	Total
	0.038	2.435	0.000	2.435
CHELPG
AIM
ESP

	x	y	z
x	5.816	0.059	0.000
y	0.059	5.898	0.000
z	0.000	0.000	4.085

<r²>	86.125
(<r²>)^1/2	9.280

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)