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	hartrees
Energy at 0K	-192.943071
Energy at 298.15K	-192.949386
HF Energy	-192.943071
Nuclear repulsion energy	118.462971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3155	17.39
2	A'	3068	3068	17.01
3	A'	3036	3036	26.08
4	A'	2903	2903	127.44
5	A'	1833	1833	174.73
6	A'	1471	1471	9.25
7	A'	1426	1426	9.59
8	A'	1402	1402	18.57
9	A'	1388	1388	7.77
10	A'	1356	1356	9.34
11	A'	1118	1118	10.97
12	A'	1001	1001	1.13
13	A'	877	877	22.77
14	A'	671	671	5.97
15	A'	249	249	8.80
16	A"	3155	3155	17.80
17	A"	3069	3069	6.88
18	A"	1463	1463	8.08
19	A"	1264	1264	0.25
20	A"	1135	1135	0.63
21	A"	896	896	1.54
22	A"	654	654	4.06
23	A"	229	229	0.81
24	A"	135	135	2.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.452	0.466	0.000
C2	0.000	0.906	0.000
C3	-0.994	-0.219	0.000
O4	-0.709	-1.392	0.000
H5	2.121	1.335	0.000
H6	1.675	-0.145	0.883
H7	1.675	-0.145	-0.883
H8	-0.241	1.538	0.873
H9	-0.241	1.538	-0.873
H10	-2.066	0.099	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5170	2.5399	2.8496	1.0967	1.0966	1.0966	2.1849	2.1849	3.5363
C2	1.5170		1.5012	2.4052	2.1638	2.1655	2.1655	1.1037	1.1037	2.2175
C3	2.5399	1.5012		1.2077	3.4810	2.8123	2.8123	2.1011	2.1011	1.1176
O4	2.8496	2.4052	1.2077		3.9299	2.8315	2.8315	3.0928	3.0928	2.0164
H5	1.0967	2.1638	3.4810	3.9299		1.7799	1.7799	2.5257	2.5257	4.3649
H6	1.0966	2.1655	2.8123	2.8315	1.7799		1.7662	2.5495	3.0955	3.8510
H7	1.0966	2.1655	2.8123	2.8315	1.7799	1.7662		3.0955	2.5495	3.8510
H8	2.1849	1.1037	2.1011	3.0928	2.5257	2.5495	3.0955		1.7452	2.4821
H9	2.1849	1.1037	2.1011	3.0928	2.5257	3.0955	2.5495	1.7452		2.4821
H10	3.5363	2.2175	1.1176	2.0164	4.3649	3.8510	3.8510	2.4821	2.4821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.603	C1	C2	H8	111.998
C1	C2	H9	111.998	C2	C1	H5	110.733
C2	C1	H6	110.874	C2	C1	H7	110.874
C2	C3	O4	124.859	C2	C3	H10	114.933
C3	C2	H8	106.527	C3	C2	H9	106.527
O4	C3	H10	120.208	H5	C1	H6	108.486
H5	C1	H7	108.486	H6	C1	H7	107.272
H8	C2	H9	104.484

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBE1PBE/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	0.712
2	C	0.794
3	C	0.873
4	O	-0.673
5	H	-0.231
6	H	-0.129
7	H	-0.129
8	H	-0.416
9	H	-0.416
10	H	-0.385

	x	y	z	Total
	0.007	2.787	0.000	2.787
CHELPG
AIM
ESP

	x	y	z
x	6.896	0.049	0.000
y	0.049	6.892	0.000
z	0.000	0.000	5.108

<r²>	84.883
(<r²>)^1/2	9.213

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)