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	hartrees
Energy at 0K	-193.010873
Energy at 298.15K	-193.017189
HF Energy	-193.010873
Nuclear repulsion energy	118.946227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3142	16.04
2	A'	3065	3065	16.22
3	A'	3027	3027	24.13
4	A'	2889	2889	129.93
5	A'	1840	1840	167.70
6	A'	1494	1494	8.88
7	A'	1443	1443	12.83
8	A'	1420	1420	20.11
9	A'	1406	1406	1.59
10	A'	1368	1368	12.66
11	A'	1120	1120	13.01
12	A'	1007	1007	0.85
13	A'	869	869	24.04
14	A'	677	677	6.00
15	A'	253	253	8.75
16	A"	3142	3142	16.66
17	A"	3053	3053	6.42
18	A"	1486	1486	8.34
19	A"	1278	1278	0.21
20	A"	1147	1147	0.44
21	A"	904	904	1.88
22	A"	663	663	3.96
23	A"	228	228	0.66
24	A"	135	135	2.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.448	0.462	0.000
C2	0.000	0.904	0.000
C3	-0.991	-0.219	0.000
O4	-0.708	-1.385	0.000
H5	2.117	1.322	0.000
H6	1.669	-0.146	0.877
H7	1.669	-0.146	-0.877
H8	-0.237	1.534	0.867
H9	-0.237	1.534	-0.867
H10	-2.057	0.100	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5136	2.5323	2.8386	1.0902	1.0901	1.0901	2.1767	2.1767	3.5228
C2	1.5136		1.4983	2.3965	2.1579	2.1582	2.1582	1.0975	1.0975	2.2084
C3	2.5323	1.4983		1.2003	3.4697	2.8019	2.8019	2.0962	2.0962	1.1117
O4	2.8386	2.3965	1.2003		3.9129	2.8198	2.8198	3.0815	3.0815	2.0061
H5	1.0902	2.1579	3.4697	3.9129		1.7685	1.7685	2.5174	2.5174	4.3491
H6	1.0901	2.1582	2.8019	2.8198	1.7685		1.7544	2.5404	3.0817	3.8350
H7	1.0901	2.1582	2.8019	2.8198	1.7685	1.7544		3.0817	2.5404	3.8350
H8	2.1767	1.0975	2.0962	3.0815	2.5174	2.5404	3.0817		1.7344	2.4740
H9	2.1767	1.0975	2.0962	3.0815	2.5174	3.0817	2.5404	1.7344		2.4740
H10	3.5228	2.2084	1.1117	2.0061	4.3491	3.8350	3.8350	2.4740	2.4740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.437	C1	C2	H8	111.963
C1	C2	H9	111.963	C2	C1	H5	110.892
C2	C1	H6	110.917	C2	C1	H7	110.917
C2	C3	O4	124.896	C2	C3	H10	114.778
C3	C2	H8	106.697	C3	C2	H9	106.697
O4	C3	H10	120.326	H5	C1	H6	108.412
H5	C1	H7	108.412	H6	C1	H7	107.162
H8	C2	H9	104.406

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HSEh1PBE/Def2TZVPP

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	-0.232
2	C	-0.050
3	C	0.116
4	O	-0.279
5	H	0.082
6	H	0.087
7	H	0.087
8	H	0.069
9	H	0.069
10	H	0.052

	x	y	z	Total
	-0.006	2.718	0.000	2.718
CHELPG
AIM
ESP

	x	y	z
x	6.493	0.019	0.000
y	0.019	6.486	0.000
z	0.000	0.000	4.776

<r²>	84.281
(<r²>)^1/2	9.180

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)