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	hartrees
Energy at 0K	-190.657455
Energy at 298.15K	-190.663505
HF Energy	-190.657455
Nuclear repulsion energy	116.754658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3561	3561	0.03
2	A'	3399	3399	2.43
3	A'	3389	3389	0.42
4	A'	3289	3289	31.40
5	A'	1942	1942	31.01
6	A'	1698	1698	4.82
7	A'	1663	1663	2.76
8	A'	1595	1595	1.64
9	A'	1506	1506	9.73
10	A'	1484	1484	12.07
11	A'	1207	1207	12.82
12	A'	1097	1097	0.56
13	A'	928	928	11.17
14	A'	678	678	4.38
15	A'	245	245	2.69
16	A"	3558	3558	0.09
17	A"	3499	3499	0.00
18	A"	1694	1694	3.20
19	A"	1388	1388	0.01
20	A"	1211	1211	0.35
21	A"	938	938	1.26
22	A"	744	744	5.66
23	A"	208	208	0.37
24	A"	92	92	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	1.457	0.451	0.000
C2	0.000	0.952	0.000
C3	-1.016	-0.220	0.000
O4	-0.702	-1.417	0.000
H5	2.156	1.295	0.000
H6	1.648	-0.163	0.887
H7	1.648	-0.163	-0.887
H8	-0.197	1.576	0.884
H9	-0.197	1.576	-0.884
H10	-2.085	0.115	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5409	2.5632	2.8557	1.0955	1.0954	1.0954	2.1873	2.1873	3.5578
C2	1.5409		1.5516	2.4712	2.1829	2.1782	2.1782	1.1001	1.1001	2.2464
C3	2.5632	1.5516		1.2376	3.5156	2.8083	2.8083	2.1633	2.1633	1.1195
O4	2.8557	2.4712	1.2376		3.9402	2.8073	2.8073	3.1619	3.1619	2.0636
H5	1.0955	2.1829	3.5156	3.9402		1.7806	1.7806	2.5293	2.5293	4.4016
H6	1.0954	2.1782	2.8083	2.8073	1.7806		1.7733	2.5355	3.0927	3.8462
H7	1.0954	2.1782	2.8083	2.8073	1.7806	1.7733		3.0927	2.5355	3.8462
H8	2.1873	1.1001	2.1633	3.1619	2.5293	2.5355	3.0927		1.7682	2.5455
H9	2.1873	1.1001	2.1633	3.1619	2.5293	3.0927	2.5355	1.7682		2.5455
H10	3.5578	2.2464	1.1195	2.0636	4.4016	3.8462	3.8462	2.5455	2.5455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.961	C1	C2	H8	110.730
C1	C2	H9	110.730	C2	C1	H5	110.655
C2	C1	H6	110.285	C2	C1	H7	110.285
C2	C3	O4	124.367	C2	C3	H10	113.510
C3	C2	H8	108.135	C3	C2	H9	108.135
O4	C3	H10	122.123	H5	C1	H6	108.733
H5	C1	H7	108.733	H6	C1	H7	108.084
H8	C2	H9	106.966

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: M06-2X/STO-3G

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	-0.209
2	C	-0.149
3	C	0.100
4	O	-0.178
5	H	0.073
6	H	0.077
7	H	0.077
8	H	0.078
9	H	0.078
10	H	0.055

	x	y	z	Total
	-0.139	1.597	0.000	1.603
CHELPG
AIM
ESP

	x	y	z
x	2.708	-0.003	0.000
y	-0.003	3.151	0.000
z	0.000	0.000	1.904

<r²>	84.899
(<r²>)^1/2	9.214

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)