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	hartrees
Energy at 0K	-192.693942
Energy at 298.15K	-192.700362
HF Energy	-191.993513
Nuclear repulsion energy	118.668480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3173	20.91
2	A'	3094	3094	15.79
3	A'	3068	3068	25.82
4	A'	2971	2971	117.99
5	A'	1890	1890	124.54
6	A'	1539	1539	11.78
7	A'	1506	1506	12.91
8	A'	1468	1468	15.63
9	A'	1450	1450	3.27
10	A'	1409	1409	11.90
11	A'	1144	1144	14.83
12	A'	1028	1028	1.03
13	A'	885	885	17.72
14	A'	690	690	7.78
15	A'	268	268	8.73
16	A"	3176	3176	22.08
17	A"	3100	3100	10.84
18	A"	1535	1535	9.14
19	A"	1313	1313	0.32
20	A"	1179	1179	0.70
21	A"	923	923	1.37
22	A"	691	691	3.99
23	A"	242	242	0.44
24	A"	145	145	2.77

Atom	x (Å)	y (Å)	z (Å)
C1	1.450	0.446	0.000
C2	0.000	0.917	0.000
C3	-1.000	-0.215	0.000
O4	-0.706	-1.380	0.000
H5	2.133	1.298	0.000
H6	1.659	-0.166	0.879
H7	1.659	-0.166	-0.879
H8	-0.219	1.547	0.872
H9	-0.219	1.547	-0.872
H10	-2.067	0.089	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5242	2.5372	2.8250	1.0923	1.0916	1.0916	2.1810	2.1810	3.5346
C2	1.5242		1.5107	2.4030	2.1669	2.1676	2.1676	1.0980	1.0980	2.2267
C3	2.5372	1.5107		1.2010	3.4794	2.8010	2.8010	2.1158	2.1158	1.1095
O4	2.8250	2.4030	1.2010		3.9028	2.8002	2.8002	3.0926	3.0926	2.0022
H5	1.0923	2.1669	3.4794	3.9028		1.7722	1.7722	2.5211	2.5211	4.3707
H6	1.0916	2.1676	2.8010	2.8002	1.7722		1.7588	2.5418	3.0870	3.8368
H7	1.0916	2.1676	2.8010	2.8002	1.7722	1.7588		3.0870	2.5418	3.8368
H8	2.1810	1.0980	2.1158	3.0926	2.5211	2.5418	3.0870		1.7448	2.5104
H9	2.1810	1.0980	2.1158	3.0926	2.5211	3.0870	2.5418	1.7448		2.5104
H10	3.5346	2.2267	1.1095	2.0022	4.3707	3.8368	3.8368	2.5104	2.5104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.440	C1	C2	H8	111.525
C1	C2	H9	111.525	C2	C1	H5	110.744
C2	C1	H6	110.840	C2	C1	H7	110.840
C2	C3	O4	124.397	C2	C3	H10	115.535
C3	C2	H8	107.335	C3	C2	H9	107.335
O4	C3	H10	120.068	H5	C1	H6	108.485
H5	C1	H7	108.485	H6	C1	H7	107.333
H8	C2	H9	105.220

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP3=FULL/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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All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: MP3=FULL/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)