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	hartrees
Energy at 0K	-192.905444
Energy at 298.15K	-192.911647
HF Energy	-192.905444
Nuclear repulsion energy	117.678557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3044	16.48
2	A'	3004	2963	16.15
3	A'	2954	2914	21.79
4	A'	2783	2745	159.19
5	A'	1777	1752	126.68
6	A'	1464	1444	7.75
7	A'	1411	1391	13.13
8	A'	1383	1364	12.73
9	A'	1370	1351	2.55
10	A'	1319	1301	11.25
11	A'	1087	1072	13.53
12	A'	978	965	0.84
13	A'	843	832	23.83
14	A'	656	647	3.38
15	A'	247	243	8.39
16	A"	3085	3043	16.61
17	A"	2983	2942	8.43
18	A"	1458	1438	6.74
19	A"	1237	1220	0.14
20	A"	1104	1089	0.20
21	A"	872	860	3.19
22	A"	644	636	4.46
23	A"	225	222	0.18
24	A"	120	118	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.457	0.463	0.000
C2	0.000	0.918	0.000
C3	-1.001	-0.217	0.000
O4	-0.709	-1.402	0.000
H5	2.142	1.324	0.000
H6	1.673	-0.155	0.885
H7	1.673	-0.155	-0.885
H8	-0.237	1.557	0.875
H9	-0.237	1.557	-0.875
H10	-2.078	0.111	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5260	2.5500	2.8576	1.1006	1.1007	1.1007	2.1979	2.1979	3.5522
C2	1.5260		1.5132	2.4258	2.1803	2.1753	2.1753	1.1090	1.1090	2.2291
C3	2.5500	1.5132		1.2209	3.5006	2.8173	2.8173	2.1204	2.1204	1.1261
O4	2.8576	2.4258	1.2209		3.9443	2.8303	2.8303	3.1217	3.1217	2.0415
H5	1.1006	2.1803	3.5006	3.9443		1.7860	1.7860	2.5455	2.5455	4.3910
H6	1.1007	2.1753	2.8173	2.8303	1.7860		1.7703	2.5648	3.1104	3.8633
H7	1.1007	2.1753	2.8173	2.8303	1.7860	1.7703		3.1104	2.5648	3.8633
H8	2.1979	1.1090	2.1204	3.1217	2.5455	2.5648	3.1104		1.7491	2.4989
H9	2.1979	1.1090	2.1204	3.1217	2.5455	3.1104	2.5648	1.7491		2.4989
H10	3.5522	2.2291	1.1261	2.0415	4.3910	3.8633	3.8633	2.4989	2.4989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.075	C1	C2	H8	112.080
C1	C2	H9	112.080	C2	C1	H5	111.181
C2	C1	H6	110.778	C2	C1	H7	110.778
C2	C3	O4	124.710	C2	C3	H10	114.457
C3	C2	H8	106.916	C3	C2	H9	106.916
O4	C3	H10	120.833	H5	C1	H6	108.454
H5	C1	H7	108.454	H6	C1	H7	107.058
H8	C2	H9	104.107

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBEPBE/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	-0.362
2	C	-0.296
3	C	0.260
4	O	-0.358
5	H	0.120
6	H	0.141
7	H	0.141
8	H	0.143
9	H	0.143
10	H	0.070

	x	y	z	Total
	0.040	2.451	0.000	2.452
CHELPG
AIM
ESP

	x	y	z
x	5.826	0.054	0.000
y	0.054	5.905	0.000
z	0.000	0.000	4.090

<r²>	85.253
(<r²>)^1/2	9.233

All results from a given calculation for CH3CH2CHO (Propanal)

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

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)