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	hartrees
Energy at 0K	-192.974338
Energy at 298.15K	-192.980555
HF Energy	-192.974338
Nuclear repulsion energy	117.913880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3020	15.41
2	A'	2983	2950	16.80
3	A'	2935	2902	25.06
4	A'	2769	2738	149.62
5	A'	1743	1723	161.61
6	A'	1446	1430	7.68
7	A'	1389	1373	15.34
8	A'	1366	1351	18.06
9	A'	1354	1339	0.29
10	A'	1309	1294	15.31
11	A'	1080	1068	11.62
12	A'	974	963	0.95
13	A'	834	824	26.14
14	A'	651	644	3.82
15	A'	242	239	8.00
16	A"	3053	3019	16.10
17	A"	2956	2923	5.76
18	A"	1440	1423	7.93
19	A"	1232	1218	0.30
20	A"	1098	1086	0.75
21	A"	868	859	1.63
22	A"	634	627	4.16
23	A"	219	216	0.44
24	A"	133	132	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.460	0.475	0.000
C2	0.000	0.908	0.000
C3	-0.998	-0.222	0.000
O4	-0.715	-1.404	0.000
H5	2.126	1.347	0.000
H6	1.688	-0.136	0.883
H7	1.688	-0.136	-0.883
H8	-0.244	1.543	0.872
H9	-0.244	1.543	-0.872
H10	-2.071	0.104	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5227	2.5543	2.8735	1.0976	1.0976	1.0976	2.1919	2.1919	3.5505
C2	1.5227		1.5070	2.4191	2.1708	2.1722	2.1722	1.1058	1.1058	2.2215
C3	2.5543	1.5070		1.2151	3.4954	2.8287	2.8287	2.1074	2.1074	1.1221
O4	2.8735	2.4191	1.2151		3.9542	2.8570	2.8570	3.1083	3.1083	2.0282
H5	1.0976	2.1708	3.4954	3.9542		1.7805	1.7805	2.5329	2.5329	4.3772
H6	1.0976	2.1722	2.8287	2.8570	1.7805		1.7664	2.5596	3.1034	3.8693
H7	1.0976	2.1722	2.8287	2.8570	1.7805	1.7664		3.1034	2.5596	3.8693
H8	2.1919	1.1058	2.1074	3.1083	2.5329	2.5596	3.1034		1.7434	2.4832
H9	2.1919	1.1058	2.1074	3.1083	2.5329	3.1034	2.5596	1.7434		2.4832
H10	3.5505	2.2215	1.1221	2.0282	4.3772	3.8693	3.8693	2.4832	2.4832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.937	C1	C2	H8	112.026
C1	C2	H9	112.026	C2	C1	H5	110.838
C2	C1	H6	110.951	C2	C1	H7	110.951
C2	C3	O4	125.085	C2	C3	H10	114.550
C3	C2	H8	106.514	C3	C2	H9	106.514
O4	C3	H10	120.365	H5	C1	H6	108.407
H5	C1	H7	108.407	H6	C1	H7	107.158
H8	C2	H9	104.047

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.589
2	C	-0.109
3	C	-0.012
4	O	-0.549
5	H	0.189
6	H	0.196
7	H	0.196
8	H	0.178
9	H	0.178
10	H	0.323

	x	y	z	Total
	0.092	2.699	0.000	2.700
CHELPG
AIM
ESP

	x	y	z
x	7.346	0.068	0.000
y	0.068	7.299	0.000
z	0.000	0.000	5.296

<r²>	85.803
(<r²>)^1/2	9.263

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)