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	hartrees
Energy at 0K	-193.089123
Energy at 298.15K	-193.095316
HF Energy	-193.089123
Nuclear repulsion energy	116.911607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3037	20.72
2	A'	2976	2970	19.75
3	A'	2928	2922	28.47
4	A'	2767	2762	155.56
5	A'	1711	1708	160.75
6	A'	1434	1432	6.99
7	A'	1387	1385	13.12
8	A'	1363	1360	16.39
9	A'	1350	1347	0.83
10	A'	1303	1300	10.90
11	A'	1069	1067	12.07
12	A'	970	968	1.22
13	A'	820	818	24.52
14	A'	645	644	4.27
15	A'	243	243	7.87
16	A"	3046	3040	22.38
17	A"	2948	2942	10.20
18	A"	1428	1425	6.42
19	A"	1228	1225	0.48
20	A"	1094	1092	0.64
21	A"	865	863	1.16
22	A"	640	638	3.01
23	A"	215	214	0.61
24	A"	128	128	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.477	0.485	0.000
C2	0.000	0.912	0.000
C3	-1.007	-0.227	0.000
O4	-0.725	-1.418	0.000
H5	2.134	1.372	0.000
H6	1.712	-0.125	0.890
H7	1.712	-0.125	-0.890
H8	-0.245	1.549	0.878
H9	-0.245	1.549	-0.878
H10	-2.086	0.101	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5372	2.5835	2.9101	1.1046	1.1042	1.1042	2.2059	2.2059	3.5836
C2	1.5372		1.5199	2.4402	2.1834	2.1902	2.1902	1.1120	1.1120	2.2385
C3	2.5835	1.5199		1.2244	3.5248	2.8626	2.8626	2.1224	2.1224	1.1278
O4	2.9101	2.4402	1.2244		3.9953	2.8990	2.8990	3.1312	3.1312	2.0394
H5	1.1046	2.1834	3.5248	3.9953		1.7921	1.7921	2.5419	2.5419	4.4080
H6	1.1042	2.1902	2.8626	2.8990	1.7921		1.7805	2.5744	3.1233	3.9075
H7	1.1042	2.1902	2.8626	2.8990	1.7921	1.7805		3.1233	2.5744	3.9075
H8	2.2059	1.1120	2.1224	3.1312	2.5419	2.5744	3.1233		1.7563	2.5021
H9	2.2059	1.1120	2.1224	3.1312	2.5419	3.1233	2.5744	1.7563		2.5021
H10	3.5836	2.2385	1.1278	2.0394	4.4080	3.9075	3.9075	2.5021	2.5021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.360	C1	C2	H8	111.741
C1	C2	H9	111.741	C2	C1	H5	110.408
C2	C1	H6	110.971	C2	C1	H7	110.971
C2	C3	O4	125.200	C2	C3	H10	114.630
C3	C2	H8	106.457	C3	C2	H9	106.457
O4	C3	H10	120.171	H5	C1	H6	108.461
H5	C1	H7	108.461	H6	C1	H7	107.464
H8	C2	H9	104.311

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: BLYP/aug-cc-pVDZ

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	1.017
2	C	0.819
3	C	0.706
4	O	-0.427
5	H	-0.323
6	H	-0.310
7	H	-0.310
8	H	-0.384
9	H	-0.384
10	H	-0.402

	x	y	z	Total
	0.076	2.743	0.000	2.744
CHELPG
AIM
ESP

	x	y	z
x	7.424	0.073	0.000
y	0.073	7.430	0.000
z	0.000	0.000	5.345

<r²>	87.432
(<r²>)^1/2	9.350

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)