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	hartrees
Energy at 0K	-193.129516
Energy at 298.15K	-193.135882
HF Energy	-193.129516
Nuclear repulsion energy	119.079387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3142	11.68
2	A'	3068	3068	13.41
3	A'	3047	3047	21.29
4	A'	2959	2959	100.64
5	A'	1857	1857	176.82
6	A'	1501	1501	8.30
7	A'	1457	1457	14.07
8	A'	1424	1424	16.42
9	A'	1409	1409	2.64
10	A'	1375	1375	9.70
11	A'	1120	1120	13.17
12	A'	1006	1006	0.84
13	A'	874	874	21.76
14	A'	674	674	7.32
15	A'	258	258	9.13
16	A"	3143	3143	13.69
17	A"	3074	3074	4.37
18	A"	1496	1496	7.56
19	A"	1285	1285	0.17
20	A"	1155	1155	0.43
21	A"	908	908	1.19
22	A"	673	673	3.83
23	A"	237	237	0.75
24	A"	150	150	3.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.444	0.446	0.000
C2	0.000	0.914	0.000
C3	-0.994	-0.213	0.000
O4	-0.700	-1.377	0.000
H5	2.125	1.294	0.000
H6	1.649	-0.166	0.877
H7	1.649	-0.166	-0.877
H8	-0.229	1.539	0.869
H9	-0.229	1.539	-0.869
H10	-2.059	0.092	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5175	2.5254	2.8136	1.0882	1.0884	1.0884	2.1787	2.1787	3.5201
C2	1.5175		1.5026	2.3949	2.1585	2.1571	2.1571	1.0947	1.0947	2.2166
C3	2.5254	1.5026		1.2004	3.4642	2.7855	2.7855	2.1000	2.1000	1.1071
O4	2.8136	2.3949	1.2004		3.8876	2.7845	2.7845	3.0786	3.0786	2.0007
H5	1.0882	2.1585	3.4642	3.8876		1.7683	1.7683	2.5206	2.5206	4.3527
H6	1.0884	2.1571	2.7855	2.7845	1.7683		1.7534	2.5362	3.0789	3.8187
H7	1.0884	2.1571	2.7855	2.7845	1.7683	1.7534		3.0789	2.5362	3.8187
H8	2.1787	1.0947	2.1000	3.0786	2.5206	2.5362	3.0789		1.7377	2.4895
H9	2.1787	1.0947	2.1000	3.0786	2.5206	3.0789	2.5362	1.7377		2.4895
H10	3.5201	2.2166	1.1071	2.0007	4.3527	3.8187	3.8187	2.4895	2.4895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.478	C1	C2	H8	112.022
C1	C2	H9	112.022	C2	C1	H5	110.785
C2	C1	H6	110.660	C2	C1	H7	110.660
C2	C3	O4	124.369	C2	C3	H10	115.455
C3	C2	H8	106.856	C3	C2	H9	106.856
O4	C3	H10	120.176	H5	C1	H6	108.661
H5	C1	H7	108.661	H6	C1	H7	107.312
H8	C2	H9	105.066

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: M06-2X/daug-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	-1.068
2	C	-0.271
3	C	-0.382
4	O	-1.349
5	H	0.467
6	H	0.454
7	H	0.454
8	H	0.438
9	H	0.438
10	H	0.819

	x	y	z	Total
	-0.074	2.792	0.000	2.793
CHELPG
AIM
ESP

	x	y	z
x	6.612	0.055	0.000
y	0.055	6.636	0.000
z	0.000	0.000	4.956

<r²>	83.922
(<r²>)^1/2	9.161

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: M06-2X/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)