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	hartrees
Energy at 0K	-193.126835
Energy at 298.15K	-193.133171
HF Energy	-193.126835
Nuclear repulsion energy	118.673523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3143	26.03
2	A'	3068	3068	20.07
3	A'	3037	3037	30.45
4	A'	2901	2901	153.72
5	A'	1864	1864	164.63
6	A'	1518	1518	10.50
7	A'	1469	1469	14.57
8	A'	1440	1440	18.99
9	A'	1425	1425	3.58
10	A'	1385	1385	11.85
11	A'	1126	1126	15.26
12	A'	1015	1015	0.90
13	A'	864	864	21.80
14	A'	682	682	6.32
15	A'	264	264	9.09
16	A"	3145	3145	27.06
17	A"	3066	3066	12.50
18	A"	1523	1523	9.67
19	A"	1298	1298	0.18
20	A"	1154	1154	0.30
21	A"	912	912	2.32
22	A"	666	666	4.24
23	A"	236	236	0.31
24	A"	126	126	2.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.450	0.456	0.000
C2	0.000	0.912	0.000
C3	-0.996	-0.219	0.000
O4	-0.709	-1.385	0.000
H5	2.128	1.312	0.000
H6	1.669	-0.154	0.879
H7	1.669	-0.154	-0.879
H8	-0.227	1.543	0.870
H9	-0.227	1.543	-0.870
H10	-2.064	0.094	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5205	2.5379	2.8373	1.0922	1.0916	1.0916	2.1799	2.1799	3.5329
C2	1.5205		1.5073	2.4038	2.1655	2.1665	2.1665	1.0982	1.0982	2.2204
C3	2.5379	1.5073		1.2005	3.4794	2.8068	2.8068	2.1101	2.1101	1.1126
O4	2.8373	2.4038	1.2005		3.9144	2.8180	2.8180	3.0918	3.0918	2.0052
H5	1.0922	2.1655	3.4794	3.9144		1.7699	1.7699	2.5213	2.5213	4.3657
H6	1.0916	2.1665	2.8068	2.8180	1.7699		1.7575	2.5441	3.0872	3.8427
H7	1.0916	2.1665	2.8068	2.8180	1.7699	1.7575		3.0872	2.5441	3.8427
H8	2.1799	1.0982	2.1101	3.0918	2.5213	2.5441	3.0872		1.7401	2.4964
H9	2.1799	1.0982	2.1101	3.0918	2.5213	3.0872	2.5441	1.7401		2.4964
H10	3.5329	2.2204	1.1126	2.0052	4.3657	3.8427	3.8427	2.4964	2.4964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.897	C1	C2	H8	111.684
C1	C2	H9	111.684	C2	C1	H5	110.894
C2	C1	H6	111.006	C2	C1	H7	111.006
C2	C3	O4	124.800	C2	C3	H10	115.051
C3	C2	H8	107.119	C3	C2	H9	107.119
O4	C3	H10	120.149	H5	C1	H6	108.286
H5	C1	H7	108.286	H6	C1	H7	107.225
H8	C2	H9	104.785

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: wB97X-D/6-311G*

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	-0.642
2	C	-0.518
3	C	0.125
4	O	-0.286
5	H	0.221
6	H	0.231
7	H	0.231
8	H	0.236
9	H	0.236
10	H	0.166

	x	y	z	Total
	-0.126	2.634	0.000	2.637
CHELPG
AIM
ESP

	x	y	z
x	5.788	-0.061	0.000
y	-0.061	5.892	0.000
z	0.000	0.000	4.233

<r²>	84.482
(<r²>)^1/2	9.191

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)