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	hartrees
Energy at 0K	-193.096230
Energy at 298.15K	-193.102538
HF Energy	-193.096230
Nuclear repulsion energy	117.500412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3024	26.69
2	A'	3063	2947	20.15
3	A'	3019	2904	39.58
4	A'	2948	2836	129.39
5	A'	1713	1648	99.50
6	A'	1553	1494	7.63
7	A'	1503	1446	21.53
8	A'	1469	1413	8.84
9	A'	1436	1382	7.27
10	A'	1379	1327	9.33
11	A'	1129	1086	16.76
12	A'	1037	998	1.15
13	A'	868	835	20.19
14	A'	672	646	4.67
15	A'	254	244	9.58
16	A"	3147	3027	28.15
17	A"	3047	2931	13.00
18	A"	1549	1490	7.62
19	A"	1301	1252	0.42
20	A"	1164	1120	0.80
21	A"	915	881	1.88
22	A"	699	673	6.39
23	A"	220	212	0.51
24	A"	121	116	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.456	0.449	0.000
C2	0.000	0.926	0.000
C3	-1.006	-0.200	0.000
O4	-0.708	-1.405	0.000
H5	2.143	1.300	0.000
H6	1.662	-0.166	0.882
H7	1.662	-0.166	-0.882
H8	-0.214	1.561	0.874
H9	-0.214	1.561	-0.874
H10	-2.069	0.108	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5320	2.5459	2.8496	1.0943	1.0941	1.0941	2.1883	2.1883	3.5407
C2	1.5320		1.5104	2.4367	2.1755	2.1748	2.1748	1.1016	1.1016	2.2245
C3	2.5459	1.5104		1.2413	3.4884	2.8098	2.8098	2.1204	2.1204	1.1062
O4	2.8496	2.4367	1.2413		3.9307	2.8160	2.8160	3.1322	3.1322	2.0348
H5	1.0943	2.1755	3.4884	3.9307		1.7770	1.7770	2.5271	2.5271	4.3771
H6	1.0941	2.1748	2.8098	2.8160	1.7770		1.7631	2.5492	3.0954	3.8426
H7	1.0941	2.1748	2.8098	2.8160	1.7770	1.7631		3.0954	2.5492	3.8426
H8	2.1883	1.1016	2.1204	3.1322	2.5271	2.5492	3.0954		1.7488	2.5136
H9	2.1883	1.1016	2.1204	3.1322	2.5271	3.0954	2.5492	1.7488		2.5136
H10	3.5407	2.2245	1.1062	2.0348	4.3771	3.8426	3.8426	2.5136	2.5136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.610	C1	C2	H8	111.338
C1	C2	H9	111.338	C2	C1	H5	110.755
C2	C1	H6	110.722	C2	C1	H7	110.722
C2	C3	O4	124.344	C2	C3	H10	115.591
C3	C2	H8	107.509	C3	C2	H9	107.509
O4	C3	H10	120.065	H5	C1	H6	108.585
H5	C1	H7	108.585	H6	C1	H7	107.368
H8	C2	H9	105.074

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: TPSSh/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	-0.441
2	C	-0.376
3	C	0.225
4	O	-0.391
5	H	0.150
6	H	0.171
7	H	0.171
8	H	0.181
9	H	0.181
10	H	0.131

	x	y	z	Total
	-0.095	2.845	0.000	2.847
CHELPG
AIM
ESP

	x	y	z
x	5.328	-0.030	0.000
y	-0.030	5.783	0.000
z	0.000	0.000	3.869

<r²>	85.345
(<r²>)^1/2	9.238

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)