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	hartrees
Energy at 0K	-193.227008
Energy at 298.15K	-193.233274
HF Energy	-193.227008
Nuclear repulsion energy	118.386983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3000	21.38
2	A'	3041	2936	19.09
3	A'	3000	2896	28.73
4	A'	2865	2765	137.19
5	A'	1784	1722	163.75
6	A'	1509	1457	6.19
7	A'	1453	1403	16.40
8	A'	1424	1374	13.01
9	A'	1408	1359	2.79
10	A'	1360	1313	9.35
11	A'	1109	1070	13.36
12	A'	997	963	0.95
13	A'	847	817	22.73
14	A'	662	639	5.44
15	A'	240	232	8.27
16	A"	3112	3003	22.47
17	A"	3021	2916	9.09
18	A"	1502	1449	6.56
19	A"	1280	1236	0.40
20	A"	1143	1103	0.62
21	A"	892	861	1.15
22	A"	658	635	3.22
23	A"	219	211	0.67
24	A"	127	123	2.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.456	0.464	0.000
C2	0.000	0.910	0.000
C3	-0.998	-0.219	0.000
O4	-0.712	-1.393	0.000
H5	2.123	1.328	0.000
H6	1.675	-0.144	0.879
H7	1.675	-0.144	-0.879
H8	-0.234	1.539	0.869
H9	-0.234	1.539	-0.869
H10	-2.063	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5229	2.5467	2.8541	1.0912	1.0907	1.0907	2.1833	2.1833	3.5383
C2	1.5229		1.5064	2.4107	2.1632	2.1655	2.1655	1.0981	1.0981	2.2178
C3	2.5467	1.5064		1.2089	3.4823	2.8147	2.8147	2.1045	2.1045	1.1113
O4	2.8541	2.4107	1.2089		3.9287	2.8340	2.8340	3.0955	3.0955	2.0117
H5	1.0912	2.1632	3.4823	3.9287		1.7712	1.7712	2.5202	2.5202	4.3630
H6	1.0907	2.1655	2.8147	2.8340	1.7712		1.7585	2.5445	3.0873	3.8479
H7	1.0907	2.1655	2.8147	2.8340	1.7712	1.7585		3.0873	2.5445	3.8479
H8	2.1833	1.0981	2.1045	3.0955	2.5202	2.5445	3.0873		1.7385	2.4867
H9	2.1833	1.0981	2.1045	3.0955	2.5202	3.0873	2.5445	1.7385		2.4867
H10	3.5383	2.2178	1.1113	2.0117	4.3630	3.8479	3.8479	2.4867	2.4867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.426	C1	C2	H8	111.793
C1	C2	H9	111.793	C2	C1	H5	110.607
C2	C1	H6	110.812	C2	C1	H7	110.812
C2	C3	O4	124.839	C2	C3	H10	114.987
C3	C2	H8	106.761	C3	C2	H9	106.761
O4	C3	H10	120.174	H5	C1	H6	108.537
H5	C1	H7	108.537	H6	C1	H7	107.432
H8	C2	H9	104.668

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.243
2	C	-0.003
3	C	0.160
4	O	-0.638
5	H	0.070
6	H	0.114
7	H	0.114
8	H	0.084
9	H	0.084
10	H	0.257

	x	y	z	Total
	0.013	2.730	0.000	2.730
CHELPG
AIM
ESP

	x	y	z
x	6.964	0.065	0.000
y	0.065	6.938	0.000
z	0.000	0.000	5.093

<r²>	85.009
(<r²>)^1/2	9.220

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)