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	hartrees
Energy at 0K	-191.870682
Energy at 298.15K	-191.877074
HF Energy	-191.870682
Nuclear repulsion energy	118.376650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3053	13.53
2	A'	3090	2976	12.28
3	A'	3053	2941	17.04
4	A'	2935	2827	128.55
5	A'	1768	1703	77.50
6	A'	1561	1504	10.40
7	A'	1500	1445	24.59
8	A'	1469	1416	17.99
9	A'	1444	1391	4.66
10	A'	1371	1320	14.79
11	A'	1130	1089	21.18
12	A'	1036	998	0.72
13	A'	871	839	21.73
14	A'	693	668	2.80
15	A'	272	262	10.84
16	A"	3166	3050	14.15
17	A"	3084	2971	3.99
18	A"	1561	1504	10.85
19	A"	1321	1272	0.14
20	A"	1175	1132	1.07
21	A"	942	907	2.57
22	A"	702	676	9.49
23	A"	242	233	0.44
24	A"	121	117	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.436	0.416	0.000
C2	0.000	0.937	0.000
C3	-0.998	-0.193	0.000
O4	-0.693	-1.382	0.000
H5	2.155	1.241	0.000
H6	1.611	-0.207	0.882
H7	1.611	-0.207	-0.882
H8	-0.202	1.568	0.879
H9	-0.202	1.568	-0.879
H10	-2.055	0.137	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5272	2.5090	2.7870	1.0938	1.0942	1.0942	2.1867	2.1867	3.5025
C2	1.5272		1.5071	2.4202	2.1761	2.1640	2.1640	1.1009	1.1009	2.2055
C3	2.5090	1.5071		1.2282	3.4634	2.7546	2.7546	2.1225	2.1225	1.1075
O4	2.7870	2.4202	1.2282		3.8716	2.7329	2.7329	3.1170	3.1170	2.0407
H5	1.0938	2.1761	3.4634	3.8716		1.7802	1.7802	2.5368	2.5368	4.3525
H6	1.0942	2.1640	2.7546	2.7329	1.7802		1.7635	2.5377	3.0887	3.7871
H7	1.0942	2.1640	2.7546	2.7329	1.7802	1.7635		3.0887	2.5377	3.7871
H8	2.1867	1.1009	2.1225	3.1170	2.5368	2.5377	3.0887		1.7581	2.5009
H9	2.1867	1.1009	2.1225	3.1170	2.5368	3.0887	2.5377	1.7581		2.5009
H10	3.5025	2.2055	1.1075	2.0407	4.3525	3.7871	3.7871	2.5009	2.5009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.557	C1	C2	H8	111.590
C1	C2	H9	111.590	C2	C1	H5	111.178
C2	C1	H6	110.183	C2	C1	H7	110.183
C2	C3	O4	124.141	C2	C3	H10	114.162
C3	C2	H8	107.931	C3	C2	H9	107.931
O4	C3	H10	121.698	H5	C1	H6	108.909
H5	C1	H7	108.909	H6	C1	H7	107.387
H8	C2	H9	105.980

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HSEh1PBE/3-21G

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	-0.615
2	C	-0.575
3	C	0.260
4	O	-0.421
5	H	0.213
6	H	0.232
7	H	0.232
8	H	0.247
9	H	0.247
10	H	0.180

	x	y	z	Total
	-0.130	2.484	0.000	2.488
CHELPG
AIM
ESP

	x	y	z
x	4.990	-0.041	0.000
y	-0.041	5.235	0.000
z	0.000	0.000	3.588

<r²>	83.640
(<r²>)^1/2	9.146

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)