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	hartrees
Energy at 0K	-190.722504
Energy at 298.15K	-190.728476
HF Energy	-190.722504
Nuclear repulsion energy	115.482437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3489	1.02
2	A'	3325	3325	4.76
3	A'	3322	3322	0.56
4	A'	3151	3151	52.34
5	A'	1845	1845	32.57
6	A'	1695	1695	3.61
7	A'	1652	1652	3.99
8	A'	1578	1578	1.09
9	A'	1480	1480	9.97
10	A'	1455	1455	8.89
11	A'	1184	1184	13.51
12	A'	1079	1079	0.13
13	A'	887	887	13.97
14	A'	660	660	3.04
15	A'	228	228	2.17
16	A"	3492	3492	1.37
17	A"	3421	3421	0.46
18	A"	1689	1689	2.44
19	A"	1379	1379	0.00
20	A"	1185	1185	0.42
21	A"	911	911	1.16
22	A"	725	725	5.80
23	A"	204	204	0.21
24	A"	93	93	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.477	0.480	0.000
C2	0.000	0.954	0.000
C3	-1.023	-0.232	0.000
O4	-0.718	-1.447	0.000
H5	2.159	1.345	0.000
H6	1.685	-0.132	0.892
H7	1.685	-0.132	-0.892
H8	-0.208	1.581	0.888
H9	-0.208	1.581	-0.888
H10	-2.096	0.120	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5509	2.5987	2.9206	1.1018	1.1015	1.1015	2.1997	2.1997	3.5911
C2	1.5509		1.5653	2.5055	2.1944	2.1938	2.1938	1.1071	1.1071	2.2559
C3	2.5987	1.5653		1.2527	3.5510	2.8525	2.8525	2.1769	2.1769	1.1296
O4	2.9206	2.5055	1.2527		4.0092	2.8810	2.8810	3.1965	3.1965	2.0864
H5	1.1018	2.1944	3.5510	4.0092		1.7893	1.7893	2.5390	2.5390	4.4283
H6	1.1015	2.1938	2.8525	2.8810	1.7893		1.7842	2.5526	3.1121	3.8931
H7	1.1015	2.1938	2.8525	2.8810	1.7893	1.7842		3.1121	2.5526	3.8931
H8	2.1997	1.1071	2.1769	3.1965	2.5390	2.5526	3.1121		1.7763	2.5477
H9	2.1997	1.1071	2.1769	3.1965	2.5390	3.1121	2.5526	1.7763		2.5477
H10	3.5911	2.2559	1.1296	2.0864	4.4283	3.8931	3.8931	2.5477	2.5477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.007	C1	C2	H8	110.590
C1	C2	H9	110.590	C2	C1	H5	110.486
C2	C1	H6	110.458	C2	C1	H7	110.458
C2	C3	O4	125.147	C2	C3	H10	112.667
C3	C2	H8	107.857	C3	C2	H9	107.857
O4	C3	H10	122.187	H5	C1	H6	108.599
H5	C1	H7	108.599	H6	C1	H7	108.173
H8	C2	H9	106.684

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: TPSSh/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	-0.200
2	C	-0.140
3	C	0.088
4	O	-0.164
5	H	0.070
6	H	0.073
7	H	0.073
8	H	0.075
9	H	0.075
10	H	0.050

	x	y	z	Total
	-0.081	1.547	0.000	1.549
CHELPG
AIM
ESP

	x	y	z
x	2.821	0.042	0.000
y	0.042	3.264	0.000
z	0.000	0.000	1.953

<r²>	86.890
(<r²>)^1/2	9.321

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)