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	hartrees
Energy at 0K	-192.976445
Energy at 298.15K	-192.982792
HF Energy	-192.976445
Nuclear repulsion energy	118.833458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3018	23.60
2	A'	3070	2946	19.39
3	A'	3033	2910	29.61
4	A'	2898	2781	156.64
5	A'	1852	1777	161.18
6	A'	1516	1454	10.81
7	A'	1463	1404	16.26
8	A'	1433	1375	20.73
9	A'	1419	1362	1.59
10	A'	1378	1322	13.37
11	A'	1126	1080	14.34
12	A'	1012	971	1.05
13	A'	871	836	22.24
14	A'	681	654	5.78
15	A'	257	247	9.01
16	A"	3147	3020	24.60
17	A"	3059	2935	11.24
18	A"	1509	1448	10.07
19	A"	1291	1238	0.16
20	A"	1151	1104	0.33
21	A"	908	871	2.48
22	A"	669	642	4.56
23	A"	236	227	0.54
24	A"	138	133	1.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	0.454	0.000
C2	0.000	0.910	0.000
C3	-0.994	-0.217	0.000
O4	-0.706	-1.383	0.000
H5	2.127	1.308	0.000
H6	1.663	-0.158	0.878
H7	1.663	-0.158	-0.878
H8	-0.229	1.544	0.869
H9	-0.229	1.544	-0.869
H10	-2.062	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5161	2.5300	2.8293	1.0923	1.0919	1.0919	2.1786	2.1786	3.5264
C2	1.5161		1.5023	2.3994	2.1638	2.1627	2.1627	1.0993	1.0993	2.2172
C3	2.5300	1.5023		1.2014	3.4730	2.7987	2.7987	2.1070	2.1070	1.1136
O4	2.8293	2.3994	1.2014		3.9072	2.8080	2.8080	3.0902	3.0902	2.0069
H5	1.0923	2.1638	3.4730	3.9072		1.7703	1.7703	2.5217	2.5217	4.3611
H6	1.0919	2.1627	2.7987	2.8080	1.7703		1.7557	2.5446	3.0863	3.8360
H7	1.0919	2.1627	2.7987	2.8080	1.7703	1.7557		3.0863	2.5446	3.8360
H8	2.1786	1.0993	2.1070	3.0902	2.5217	2.5446	3.0863		1.7372	2.4927
H9	2.1786	1.0993	2.1070	3.0902	2.5217	3.0863	2.5446	1.7372		2.4927
H10	3.5264	2.2172	1.1136	2.0069	4.3611	3.8360	3.8360	2.4927	2.4927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.895	C1	C2	H8	111.827
C1	C2	H9	111.827	C2	C1	H5	111.067
C2	C1	H6	111.003	C2	C1	H7	111.003
C2	C3	O4	124.741	C2	C3	H10	115.095
C3	C2	H8	107.151	C3	C2	H9	107.151
O4	C3	H10	120.164	H5	C1	H6	108.293
H5	C1	H7	108.293	H6	C1	H7	107.032
H8	C2	H9	104.401

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HSEh1PBE/6-311G*

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	-0.662
2	C	-0.533
3	C	0.124
4	O	-0.283
5	H	0.227
6	H	0.238
7	H	0.238
8	H	0.243
9	H	0.243
10	H	0.167

	x	y	z	Total
	-0.094	2.599	0.000	2.600
CHELPG
AIM
ESP

	x	y	z
x	5.842	-0.054	0.000
y	-0.054	5.924	0.000
z	0.000	0.000	4.225

<r²>	84.228
(<r²>)^1/2	9.178

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)