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	hartrees
Energy at 0K	-192.915682
Energy at 298.15K	-192.922027
HF Energy	-192.915682
Nuclear repulsion energy	118.639625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3024	17.39
2	A'	3091	2946	15.78
3	A'	3050	2907	23.18
4	A'	2931	2793	138.88
5	A'	1869	1781	141.70
6	A'	1526	1455	9.33
7	A'	1478	1409	13.48
8	A'	1445	1378	16.13
9	A'	1431	1364	2.48
10	A'	1387	1322	10.01
11	A'	1132	1078	14.98
12	A'	1018	970	0.94
13	A'	881	839	21.01
14	A'	680	648	5.47
15	A'	259	247	9.09
16	A"	3175	3026	16.71
17	A"	3082	2938	8.55
18	A"	1521	1450	7.78
19	A"	1293	1232	0.12
20	A"	1157	1103	0.11
21	A"	908	866	3.21
22	A"	675	644	4.33
23	A"	234	223	0.36
24	A"	135	128	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.445	0.449	0.000
C2	0.000	0.915	0.000
C3	-0.996	-0.213	0.000
O4	-0.703	-1.385	0.000
H5	2.131	1.302	0.000
H6	1.655	-0.165	0.881
H7	1.655	-0.165	-0.881
H8	-0.226	1.549	0.871
H9	-0.226	1.549	-0.871
H10	-2.064	0.102	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5184	2.5291	2.8246	1.0941	1.0938	1.0938	2.1817	2.1817	3.5261
C2	1.5184		1.5044	2.4047	2.1657	2.1636	2.1636	1.1009	1.1009	2.2180
C3	2.5291	1.5044		1.2077	3.4740	2.7938	2.7938	2.1107	2.1107	1.1137
O4	2.8246	2.4047	1.2077		3.9049	2.7975	2.7975	3.0970	3.0970	2.0155
H5	1.0941	2.1657	3.4740	3.9049		1.7754	1.7754	2.5245	2.5245	4.3628
H6	1.0938	2.1636	2.7938	2.7975	1.7754		1.7611	2.5443	3.0891	3.8313
H7	1.0938	2.1636	2.7938	2.7975	1.7754	1.7611		3.0891	2.5443	3.8313
H8	2.1817	1.1009	2.1107	3.0970	2.5245	2.5443	3.0891		1.7430	2.4961
H9	2.1817	1.1009	2.1107	3.0970	2.5245	3.0891	2.5443	1.7430		2.4961
H10	3.5261	2.2180	1.1137	2.0155	4.3628	3.8313	3.8313	2.4961	2.4961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.576	C1	C2	H8	111.811
C1	C2	H9	111.811	C2	C1	H5	110.943
C2	C1	H6	110.792	C2	C1	H7	110.792
C2	C3	O4	124.547	C2	C3	H10	114.999
C3	C2	H8	107.213	C3	C2	H9	107.213
O4	C3	H10	120.453	H5	C1	H6	108.483
H5	C1	H7	108.483	H6	C1	H7	107.227
H8	C2	H9	104.681

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBE1PBE/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	-0.518
2	C	-0.421
3	C	0.243
4	O	-0.383
5	H	0.174
6	H	0.192
7	H	0.192
8	H	0.196
9	H	0.196
10	H	0.129

	x	y	z	Total
	-0.070	2.576	0.000	2.577
CHELPG
AIM
ESP

	x	y	z
x	5.450	0.004	0.000
y	0.004	5.626	0.000
z	0.000	0.000	3.947

<r²>	84.020
(<r²>)^1/2	9.166

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)