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	hartrees
Energy at 0K	-192.926386
Energy at 298.15K	-192.932587
HF Energy	-192.926386
Nuclear repulsion energy	117.481033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	3070	17.38
2	A'	2987	2987	18.28
3	A'	2945	2945	26.06
4	A'	2780	2780	153.15
5	A'	1740	1740	161.51
6	A'	1423	1423	8.19
7	A'	1374	1374	10.60
8	A'	1351	1351	16.44
9	A'	1336	1336	5.66
10	A'	1298	1298	13.83
11	A'	1079	1079	9.79
12	A'	968	968	1.17
13	A'	843	843	25.11
14	A'	648	648	3.90
15	A'	241	241	8.04
16	A"	3069	3069	17.95
17	A"	2974	2974	6.89
18	A"	1416	1416	7.71
19	A"	1216	1216	0.36
20	A"	1087	1087	0.83
21	A"	861	861	1.48
22	A"	628	628	4.07
23	A"	220	220	0.57
24	A"	128	128	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.463	0.476	0.000
C2	0.000	0.910	0.000
C3	-1.000	-0.221	0.000
O4	-0.715	-1.409	0.000
H5	2.131	1.355	0.000
H6	1.692	-0.137	0.889
H7	1.692	-0.137	-0.889
H8	-0.247	1.548	0.877
H9	-0.247	1.548	-0.877
H10	-2.081	0.104	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5261	2.5605	2.8804	1.1041	1.1041	1.1041	2.2004	2.2004	3.5634
C2	1.5261		1.5103	2.4265	2.1775	2.1793	2.1793	1.1121	1.1121	2.2314
C3	2.5605	1.5103		1.2215	3.5064	2.8364	2.8364	2.1133	2.1133	1.1282
O4	2.8804	2.4265	1.2215		3.9674	2.8632	2.8632	3.1191	3.1191	2.0385
H5	1.1041	2.1775	3.5064	3.9674		1.7920	1.7920	2.5424	2.5424	4.3941
H6	1.1041	2.1793	2.8364	2.8632	1.7920		1.7777	2.5688	3.1172	3.8834
H7	1.1041	2.1793	2.8364	2.8632	1.7920	1.7777		3.1172	2.5688	3.8834
H8	2.2004	1.1121	2.1133	3.1191	2.5424	2.5688	3.1172		1.7541	2.4931
H9	2.2004	1.1121	2.1133	3.1191	2.5424	3.1172	2.5688	1.7541		2.4931
H10	3.5634	2.2314	1.1282	2.0385	4.3941	3.8834	3.8834	2.4931	2.4931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.976	C1	C2	H8	112.082
C1	C2	H9	112.082	C2	C1	H5	110.742
C2	C1	H6	110.886	C2	C1	H7	110.886
C2	C3	O4	124.981	C2	C3	H10	114.721
C3	C2	H8	106.400	C3	C2	H9	106.400
O4	C3	H10	120.298	H5	C1	H6	108.488
H5	C1	H7	108.488	H6	C1	H7	107.233
H8	C2	H9	104.114

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBEPBE/daug-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	0.881
2	C	1.057
3	C	0.841
4	O	-0.565
5	H	-0.310
6	H	-0.192
7	H	-0.192
8	H	-0.522
9	H	-0.522
10	H	-0.476

	x	y	z	Total
	0.090	2.710	0.000	2.711
CHELPG
AIM
ESP

	x	y	z
x	7.428	0.067	0.000
y	0.067	7.392	0.000
z	0.000	0.000	5.364

<r²>	86.289
(<r²>)^1/2	9.289

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)