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	hartrees
Energy at 0K	-191.838047
Energy at 298.15K	-191.844309
HF Energy	-191.838047
Nuclear repulsion energy	117.323260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3052	14.75
2	A'	3003	2976	13.26
3	A'	2959	2932	17.67
4	A'	2792	2767	157.24
5	A'	1685	1670	69.38
6	A'	1517	1503	9.16
7	A'	1452	1439	23.89
8	A'	1420	1407	15.45
9	A'	1393	1380	4.05
10	A'	1315	1303	13.30
11	A'	1090	1080	18.49
12	A'	998	989	0.63
13	A'	836	829	23.94
14	A'	666	660	1.37
15	A'	261	259	9.75
16	A"	3076	3048	16.14
17	A"	2987	2960	4.93
18	A"	1517	1503	9.92
19	A"	1275	1264	0.13
20	A"	1130	1120	1.16
21	A"	906	898	2.42
22	A"	674	667	9.04
23	A"	234	231	0.16
24	A"	105	105	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	0.425	0.000
C2	0.000	0.944	0.000
C3	-1.005	-0.197	0.000
O4	-0.697	-1.399	0.000
H5	2.168	1.258	0.000
H6	1.624	-0.203	0.889
H7	1.624	-0.203	-0.889
H8	-0.209	1.580	0.886
H9	-0.209	1.580	-0.886
H10	-2.073	0.146	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5371	2.5292	2.8147	1.1022	1.1027	1.1027	2.2047	2.2047	3.5303
C2	1.5371		1.5206	2.4451	2.1908	2.1782	2.1782	1.1103	1.1103	2.2212
C3	2.5292	1.5206		1.2413	3.4907	2.7751	2.7751	2.1393	2.1393	1.1212
O4	2.8147	2.4451	1.2413		3.9078	2.7581	2.7581	3.1466	3.1466	2.0686
H5	1.1022	2.1908	3.4907	3.9078		1.7949	1.7949	2.5572	2.5572	4.3843
H6	1.1027	2.1782	2.7751	2.7581	1.7949		1.7777	2.5575	3.1129	3.8179
H7	1.1027	2.1782	2.7751	2.7581	1.7949	1.7777		3.1129	2.5575	3.8179
H8	2.2047	1.1103	2.1393	3.1466	2.5572	2.5575	3.1129		1.7714	2.5132
H9	2.2047	1.1103	2.1393	3.1466	2.5572	3.1129	2.5575	1.7714		2.5132
H10	3.5303	2.2212	1.1212	2.0686	4.3843	3.8179	3.8179	2.5132	2.5132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.612	C1	C2	H8	111.760
C1	C2	H9	111.760	C2	C1	H5	111.137
C2	C1	H6	110.111	C2	C1	H7	110.111
C2	C3	O4	124.271	C2	C3	H10	113.585
C3	C2	H8	107.792	C3	C2	H9	107.792
O4	C3	H10	122.144	H5	C1	H6	108.987
H5	C1	H7	108.987	H6	C1	H7	107.420
H8	C2	H9	105.834

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBEPBEultrafine/3-21G

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	-0.588
2	C	-0.534
3	C	0.231
4	O	-0.382
5	H	0.203
6	H	0.221
7	H	0.221
8	H	0.234
9	H	0.234
10	H	0.161

	x	y	z	Total
	-0.044	2.317	0.000	2.318
CHELPG
AIM
ESP

	x	y	z
x	5.260	0.006	0.000
y	0.006	5.425	0.000
z	0.000	0.000	3.672

<r²>	84.872
(<r²>)^1/2	9.213

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)