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	hartrees
Energy at 0K	-192.940019
Energy at 298.15K	-192.946341
HF Energy	-192.940019
Nuclear repulsion energy	118.691112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3024	17.13
2	A'	3083	2942	15.95
3	A'	3044	2905	22.37
4	A'	2915	2781	137.93
5	A'	1864	1779	141.83
6	A'	1509	1440	8.75
7	A'	1460	1393	11.81
8	A'	1432	1366	16.01
9	A'	1419	1354	3.23
10	A'	1375	1312	10.02
11	A'	1125	1074	14.83
12	A'	1010	964	0.89
13	A'	877	837	21.59
14	A'	679	648	5.53
15	A'	257	245	9.24
16	A"	3170	3025	16.65
17	A"	3078	2937	8.45
18	A"	1503	1435	7.21
19	A"	1282	1224	0.14
20	A"	1150	1098	0.12
21	A"	905	864	3.14
22	A"	670	639	4.17
23	A"	232	222	0.39
24	A"	131	125	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.445	0.449	0.000
C2	0.000	0.914	0.000
C3	-0.995	-0.212	0.000
O4	-0.702	-1.384	0.000
H5	2.130	1.300	0.000
H6	1.654	-0.165	0.879
H7	1.654	-0.165	-0.879
H8	-0.227	1.547	0.870
H9	-0.227	1.547	-0.870
H10	-2.063	0.104	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5179	2.5284	2.8232	1.0929	1.0928	1.0928	2.1818	2.1818	3.5251
C2	1.5179		1.5034	2.4031	2.1651	2.1621	2.1621	1.1000	1.1000	2.2165
C3	2.5284	1.5034		1.2078	3.4727	2.7924	2.7924	2.1081	2.1081	1.1138
O4	2.8232	2.4031	1.2078		3.9024	2.7952	2.7952	3.0945	3.0945	2.0170
H5	1.0929	2.1651	3.4727	3.9024		1.7738	1.7738	2.5255	2.5255	4.3609
H6	1.0928	2.1621	2.7924	2.7952	1.7738		1.7588	2.5442	3.0878	3.8298
H7	1.0928	2.1621	2.7924	2.7952	1.7738	1.7588		3.0878	2.5442	3.8298
H8	2.1818	1.1000	2.1081	3.0945	2.5255	2.5442	3.0878		1.7406	2.4920
H9	2.1818	1.1000	2.1081	3.0945	2.5255	3.0878	2.5442	1.7406		2.4920
H10	3.5251	2.2165	1.1138	2.0170	4.3609	3.8298	3.8298	2.4920	2.4920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.622	C1	C2	H8	111.913
C1	C2	H9	111.913	C2	C1	H5	111.009
C2	C1	H6	110.772	C2	C1	H7	110.772
C2	C3	O4	124.480	C2	C3	H10	114.939
C3	C2	H8	107.122	C3	C2	H9	107.122
O4	C3	H10	120.581	H5	C1	H6	108.496
H5	C1	H7	108.496	H6	C1	H7	107.171
H8	C2	H9	104.586

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HSEh1PBE/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	-0.386
2	C	-0.333
3	C	0.285
4	O	-0.392
5	H	0.130
6	H	0.150
7	H	0.150
8	H	0.154
9	H	0.154
10	H	0.088

	x	y	z	Total
	-0.057	2.575	0.000	2.576
CHELPG
AIM
ESP

	x	y	z
x	5.544	0.005	0.000
y	0.005	5.691	0.000
z	0.000	0.000	4.009

<r²>	83.944
(<r²>)^1/2	9.162

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)