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	hartrees
Energy at 0K	-193.194620
Energy at 298.15K	-193.200939
HF Energy	-193.194620
Nuclear repulsion energy	118.313891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3008	27.77
2	A'	3049	2947	21.22
3	A'	3007	2906	30.99
4	A'	2864	2768	164.37
5	A'	1820	1759	156.04
6	A'	1519	1468	9.51
7	A'	1468	1418	16.93
8	A'	1436	1387	15.77
9	A'	1420	1372	2.02
10	A'	1373	1326	12.03
11	A'	1114	1077	15.76
12	A'	1006	972	0.87
13	A'	849	820	22.15
14	A'	675	653	5.66
15	A'	257	248	8.72
16	A"	3116	3011	29.32
17	A"	3025	2923	14.40
18	A"	1513	1462	8.78
19	A"	1291	1248	0.22
20	A"	1150	1111	0.25
21	A"	907	876	2.21
22	A"	674	651	3.70
23	A"	230	223	0.54
24	A"	132	128	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.457	0.463	0.000
C2	0.000	0.912	0.000
C3	-0.999	-0.222	0.000
O4	-0.715	-1.392	0.000
H5	2.131	1.324	0.000
H6	1.681	-0.145	0.878
H7	1.681	-0.145	-0.878
H8	-0.230	1.545	0.869
H9	-0.230	1.545	-0.869
H10	-2.067	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5249	2.5500	2.8568	1.0924	1.0917	1.0917	2.1842	2.1842	3.5432
C2	1.5249		1.5108	2.4122	2.1700	2.1714	2.1714	1.0993	1.0993	2.2219
C3	2.5500	1.5108		1.2043	3.4902	2.8212	2.8212	2.1135	2.1135	1.1140
O4	2.8568	2.4122	1.2043		3.9334	2.8401	2.8401	3.1008	3.1008	2.0103
H5	1.0924	2.1700	3.4902	3.9334		1.7696	1.7696	2.5248	2.5248	4.3731
H6	1.0917	2.1714	2.8212	2.8401	1.7696		1.7566	2.5510	3.0920	3.8568
H7	1.0917	2.1714	2.8212	2.8401	1.7696	1.7566		3.0920	2.5510	3.8568
H8	2.1842	1.0993	2.1135	3.1008	2.5248	2.5510	3.0920		1.7379	2.4957
H9	2.1842	1.0993	2.1135	3.1008	2.5248	3.0920	2.5510	1.7379		2.4957
H10	3.5432	2.2219	1.1140	2.0103	4.3731	3.8568	3.8568	2.4957	2.4957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.286	C1	C2	H8	111.656
C1	C2	H9	111.656	C2	C1	H5	110.938
C2	C1	H6	111.085	C2	C1	H7	111.085
C2	C3	O4	124.971	C2	C3	H10	114.824
C3	C2	H8	107.089	C3	C2	H9	107.089
O4	C3	H10	120.206	H5	C1	H6	108.232
H5	C1	H7	108.232	H6	C1	H7	107.120
H8	C2	H9	104.455

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3LYP/6-311G*

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	-0.610
2	C	-0.480
3	C	0.120
4	O	-0.278
5	H	0.209
6	H	0.219
7	H	0.219
8	H	0.224
9	H	0.224
10	H	0.155

	x	y	z	Total
	-0.086	2.578	0.000	2.579
CHELPG
AIM
ESP	-0.065	2.559	0.000	2.559

	x	y	z
x	5.909	-0.047	0.000
y	-0.047	5.972	0.000
z	0.000	0.000	4.259

<r²>	85.217
(<r²>)^1/2	9.231

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)