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	hartrees
Energy at 0K	-192.943977
Energy at 298.15K	-192.950313
HF Energy	-192.943977
Nuclear repulsion energy	118.566558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3042	15.03
2	A'	3073	2956	15.57
3	A'	3037	2921	24.80
4	A'	2890	2780	145.00
5	A'	1858	1787	158.66
6	A'	1472	1416	9.29
7	A'	1429	1374	8.72
8	A'	1402	1349	14.16
9	A'	1392	1339	8.37
10	A'	1360	1308	8.96
11	A'	1120	1077	12.60
12	A'	1007	968	1.10
13	A'	880	847	22.75
14	A'	676	650	6.09
15	A'	256	246	8.81
16	A"	3161	3041	14.58
17	A"	3070	2953	8.06
18	A"	1462	1406	7.69
19	A"	1268	1220	0.13
20	A"	1137	1094	0.22
21	A"	901	867	3.09
22	A"	665	640	4.00
23	A"	240	231	0.42
24	A"	132	127	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	0.453	0.000
C2	0.000	0.911	0.000
C3	-0.995	-0.215	0.000
O4	-0.702	-1.385	0.000
H5	2.133	1.312	0.000
H6	1.661	-0.164	0.884
H7	1.661	-0.164	-0.884
H8	-0.235	1.548	0.874
H9	-0.235	1.548	-0.874
H10	-2.070	0.108	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5163	2.5307	2.8272	1.0994	1.0997	1.0997	2.1877	2.1877	3.5323
C2	1.5163		1.5026	2.4006	2.1701	2.1671	2.1671	1.1066	1.1066	2.2199
C3	2.5307	1.5026		1.2057	3.4805	2.7999	2.7999	2.1092	2.1092	1.1222
O4	2.8272	2.4006	1.2057		3.9127	2.8031	2.8031	3.0954	3.0954	2.0244
H5	1.0994	2.1701	3.4805	3.9127		1.7839	1.7839	2.5349	2.5349	4.3714
H6	1.0997	2.1671	2.7999	2.8031	1.7839		1.7680	2.5547	3.1010	3.8438
H7	1.0997	2.1671	2.7999	2.8031	1.7839	1.7680		3.1010	2.5547	3.8438
H8	2.1877	1.1066	2.1092	3.0954	2.5349	2.5547	3.1010		1.7476	2.4905
H9	2.1877	1.1066	2.1092	3.0954	2.5349	3.1010	2.5547	1.7476		2.4905
H10	3.5323	2.2199	1.1222	2.0244	4.3714	3.8438	3.8438	2.4905	2.4905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.917	C1	C2	H8	112.095
C1	C2	H9	112.095	C2	C1	H5	111.122
C2	C1	H6	110.863	C2	C1	H7	110.863
C2	C3	O4	124.480	C2	C3	H10	114.736
C3	C2	H8	106.897	C3	C2	H9	106.897
O4	C3	H10	120.783	H5	C1	H6	108.426
H5	C1	H7	108.426	H6	C1	H7	107.000
H8	C2	H9	104.301

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.077
2	C	-0.152
3	C	0.144
4	O	-0.202
5	H	0.042
6	H	0.058
7	H	0.058
8	H	0.063
9	H	0.063
10	H	0.004

	x	y	z	Total
	-0.031	2.476	0.000	2.476
CHELPG
AIM
ESP

	x	y	z
x	5.867	-0.030	0.000
y	-0.030	5.827	0.000
z	0.000	0.000	4.161

<r²>	84.205
(<r²>)^1/2	9.176

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)