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	hartrees
Energy at 0K	-190.470783
Energy at 298.15K	-190.476830
HF Energy	-190.470783
Nuclear repulsion energy	116.335709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3125	0.26
2	A'	3373	2975	3.90
3	A'	3368	2971	0.54
4	A'	3225	2845	41.39
5	A'	1904	1680	31.31
6	A'	1699	1498	5.96
7	A'	1659	1464	4.57
8	A'	1590	1402	2.32
9	A'	1503	1326	5.35
10	A'	1480	1306	12.62
11	A'	1208	1066	13.41
12	A'	1100	971	0.64
13	A'	921	812	13.21
14	A'	678	598	3.42
15	A'	238	210	2.59
16	A"	3543	3126	0.38
17	A"	3474	3065	0.05
18	A"	1692	1492	3.83
19	A"	1391	1227	0.03
20	A"	1205	1063	0.44
21	A"	932	823	1.68
22	A"	742	654	7.12
23	A"	210	186	0.27
24	A"	97	86	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.464	0.470	0.000
C2	0.000	0.947	0.000
C3	-1.015	-0.226	0.000
O4	-0.710	-1.432	0.000
H5	2.149	1.327	0.000
H6	1.669	-0.141	0.888
H7	1.669	-0.141	-0.888
H8	-0.206	1.573	0.884
H9	-0.206	1.573	-0.884
H10	-2.085	0.120	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5396	2.5755	2.8890	1.0974	1.0972	1.0972	2.1879	2.1879	3.5663
C2	1.5396		1.5518	2.4829	2.1827	2.1810	2.1810	1.1029	1.1029	2.2430
C3	2.5755	1.5518		1.2438	3.5256	2.8286	2.8286	2.1624	2.1624	1.1245
O4	2.8890	2.4829	1.2438		3.9739	2.8487	2.8487	3.1731	3.1731	2.0739
H5	1.0974	2.1827	3.5256	3.9739		1.7820	1.7820	2.5276	2.5276	4.4030
H6	1.0972	2.1810	2.8286	2.8487	1.7820		1.7758	2.5402	3.0973	3.8663
H7	1.0972	2.1810	2.8286	2.8487	1.7820	1.7758		3.0973	2.5402	3.8663
H8	2.1879	1.1029	2.1624	3.1731	2.5276	2.5402	3.0973		1.7686	2.5346
H9	2.1879	1.1029	2.1624	3.1731	2.5276	3.0973	2.5402	1.7686		2.5346
H10	3.5663	2.2430	1.1245	2.0739	4.4030	3.8663	3.8663	2.5346	2.5346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.836	C1	C2	H8	110.687
C1	C2	H9	110.687	C2	C1	H5	110.603
C2	C1	H6	110.483	C2	C1	H7	110.483
C2	C3	O4	124.920	C2	C3	H10	112.908
C3	C2	H8	107.889	C3	C2	H9	107.889
O4	C3	H10	122.173	H5	C1	H6	108.577
H5	C1	H7	108.577	H6	C1	H7	108.042
H8	C2	H9	106.597

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBE1PBE/STO-3G

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	-0.233
2	C	-0.162
3	C	0.084
4	O	-0.171
5	H	0.081
6	H	0.085
7	H	0.085
8	H	0.086
9	H	0.086
10	H	0.060

	x	y	z	Total
	-0.096	1.634	0.000	1.637
CHELPG
AIM
ESP

	x	y	z
x	2.698	0.015	0.000
y	0.015	3.177	0.000
z	0.000	0.000	1.905

<r²>	85.598
(<r²>)^1/2	9.252

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)