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	hartrees
Energy at 0K	-193.006032
Energy at 298.15K	-193.012352
HF Energy	-193.006032
Nuclear repulsion energy	118.907485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3018	15.91
2	A'	3062	2945	16.07
3	A'	3024	2909	25.00
4	A'	2888	2777	127.38
5	A'	1834	1764	175.05
6	A'	1493	1436	8.62
7	A'	1441	1386	13.02
8	A'	1418	1364	20.66
9	A'	1404	1351	1.39
10	A'	1367	1315	12.19
11	A'	1120	1077	12.89
12	A'	1006	968	0.88
13	A'	868	835	23.74
14	A'	675	649	5.88
15	A'	252	242	8.72
16	A"	3137	3018	16.40
17	A"	3050	2933	6.06
18	A"	1485	1428	8.23
19	A"	1278	1229	0.20
20	A"	1146	1102	0.54
21	A"	903	868	1.72
22	A"	661	636	4.03
23	A"	225	217	0.74
24	A"	134	129	2.39

Atom	x (Å)	y (Å)	z (Å)
C1	1.448	0.464	0.000
C2	0.000	0.904	0.000
C3	-0.991	-0.219	0.000
O4	-0.708	-1.387	0.000
H5	2.116	1.326	0.000
H6	1.670	-0.144	0.877
H7	1.670	-0.144	-0.877
H8	-0.238	1.533	0.867
H9	-0.238	1.533	-0.867
H10	-2.056	0.099	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5137	2.5334	2.8417	1.0901	1.0900	1.0900	2.1767	2.1767	3.5233
C2	1.5137		1.4981	2.3978	2.1574	2.1582	2.1582	1.0973	1.0973	2.2080
C3	2.5334	1.4981		1.2014	3.4699	2.8035	2.8035	2.0953	2.0953	1.1114
O4	2.8417	2.3978	1.2014		3.9156	2.8234	2.8234	3.0820	3.0820	2.0063
H5	1.0901	2.1574	3.4699	3.9156		1.7685	1.7685	2.5168	2.5168	4.3484
H6	1.0900	2.1582	2.8035	2.8234	1.7685		1.7545	2.5404	3.0816	3.8360
H7	1.0900	2.1582	2.8035	2.8234	1.7685	1.7545		3.0816	2.5404	3.8360
H8	2.1767	1.0973	2.0953	3.0820	2.5168	2.5404	3.0816		1.7342	2.4726
H9	2.1767	1.0973	2.0953	3.0820	2.5168	3.0816	2.5404	1.7342		2.4726
H10	3.5233	2.2080	1.1114	2.0063	4.3484	3.8360	3.8360	2.4726	2.4726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.522	C1	C2	H8	111.966
C1	C2	H9	111.966	C2	C1	H5	110.847
C2	C1	H6	110.919	C2	C1	H7	110.919
C2	C3	O4	124.942	C2	C3	H10	114.779
C3	C2	H8	106.646	C3	C2	H9	106.646
O4	C3	H10	120.279	H5	C1	H6	108.426
H5	C1	H7	108.426	H6	C1	H7	107.178
H8	C2	H9	104.405

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HSEh1PBE/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	-0.620
2	C	-0.170
3	C	0.006
4	O	-0.604
5	H	0.203
6	H	0.213
7	H	0.213
8	H	0.200
9	H	0.200
10	H	0.360

	x	y	z	Total
	0.009	2.772	0.000	2.772
CHELPG
AIM
ESP

	x	y	z
x	6.834	0.048	0.000
y	0.048	6.816	0.000
z	0.000	0.000	5.048

<r²>	84.390
(<r²>)^1/2	9.186

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)