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	hartrees
Energy at 0K	-192.851494
Energy at 298.15K	-192.857965
HF Energy	-192.024436
Nuclear repulsion energy	119.424391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	2963	17.30
2	A'	3115	2905	14.34
3	A'	3090	2881	23.82
4	A'	2996	2794	102.77
5	A'	1893	1766	132.69
6	A'	1536	1432	8.17
7	A'	1494	1393	9.95
8	A'	1470	1371	14.71
9	A'	1446	1348	3.62
10	A'	1408	1313	7.72
11	A'	1144	1067	13.44
12	A'	1031	961	0.66
13	A'	890	830	19.33
14	A'	691	644	8.26
15	A'	264	246	8.55
16	A"	3177	2963	18.11
17	A"	3104	2895	7.81
18	A"	1529	1426	6.92
19	A"	1314	1226	0.35
20	A"	1184	1104	0.56
21	A"	934	871	1.00
22	A"	693	646	2.83
23	A"	256	239	0.50
24	A"	155	144	3.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.442	0.445	0.000
C2	0.000	0.910	0.000
C3	-0.993	-0.212	0.000
O4	-0.703	-1.374	0.000
H5	2.118	1.292	0.000
H6	1.648	-0.163	0.873
H7	1.648	-0.163	-0.873
H8	-0.221	1.532	0.866
H9	-0.221	1.532	-0.866
H10	-2.046	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5147	2.5214	2.8117	1.0838	1.0837	1.0837	2.1668	2.1668	3.5049
C2	1.5147		1.4979	2.3892	2.1520	2.1512	2.1512	1.0888	1.0888	2.2016
C3	2.5214	1.4979		1.1973	3.4550	2.7813	2.7813	2.0946	2.0946	1.0975
O4	2.8117	2.3892	1.1973		3.8809	2.7843	2.7843	3.0702	3.0702	1.9914
H5	1.0838	2.1520	3.4550	3.8809		1.7608	1.7608	2.5052	2.5052	4.3319
H6	1.0837	2.1512	2.7813	2.7843	1.7608		1.7463	2.5228	3.0640	3.8041
H7	1.0837	2.1512	2.7813	2.7843	1.7608	1.7463		3.0640	2.5228	3.8041
H8	2.1668	1.0888	2.0946	3.0702	2.5052	2.5228	3.0640		1.7314	2.4782
H9	2.1668	1.0888	2.0946	3.0702	2.5052	3.0640	2.5228	1.7314		2.4782
H10	3.5049	2.2016	1.0975	1.9914	4.3319	3.8041	3.8041	2.4782	2.4782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.634	C1	C2	H8	111.618
C1	C2	H9	111.618	C2	C1	H5	110.730
C2	C1	H6	110.672	C2	C1	H7	110.672
C2	C3	O4	124.484	C2	C3	H10	115.174
C3	C2	H8	107.081	C3	C2	H9	107.081
O4	C3	H10	120.343	H5	C1	H6	108.655
H5	C1	H7	108.655	H6	C1	H7	107.357
H8	C2	H9	105.320

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP3=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)