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	hartrees
Energy at 0K	-192.281257
Energy at 298.15K	-192.287657
HF Energy	-191.860359
Nuclear repulsion energy	117.100454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3140	24.92
2	A'	3066	3066	15.20
3	A'	3035	3035	50.22
4	A'	3006	3006	72.49
5	A'	1760	1760	69.08
6	A'	1565	1565	9.35
7	A'	1540	1540	12.64
8	A'	1493	1493	7.38
9	A'	1467	1467	4.79
10	A'	1415	1415	8.96
11	A'	1143	1143	16.69
12	A'	1052	1052	1.27
13	A'	878	878	15.35
14	A'	686	686	7.98
15	A'	272	272	9.76
16	A"	3146	3146	26.99
17	A"	3060	3060	13.66
18	A"	1562	1562	6.21
19	A"	1323	1323	0.63
20	A"	1194	1194	0.95
21	A"	931	931	1.20
22	A"	724	724	4.18
23	A"	227	227	0.39
24	A"	133	133	3.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.464	0.444	0.000
C2	0.000	0.931	0.000
C3	-1.014	-0.200	0.000
O4	-0.712	-1.405	0.000
H5	2.152	1.301	0.000
H6	1.669	-0.171	0.886
H7	1.669	-0.171	-0.886
H8	-0.205	1.566	0.880
H9	-0.205	1.566	-0.880
H10	-2.078	0.100	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5422	2.5603	2.8553	1.0990	1.0983	1.0983	2.1946	2.1946	3.5586
C2	1.5422		1.5193	2.4416	2.1837	2.1874	2.1874	1.1047	1.1047	2.2383
C3	2.5603	1.5193		1.2416	3.5043	2.8261	2.8261	2.1332	2.1332	1.1056
O4	2.8553	2.4416	1.2416		3.9401	2.8245	2.8245	3.1397	3.1397	2.0322
H5	1.0990	2.1837	3.5043	3.9401		1.7847	1.7847	2.5298	2.5298	4.3977
H6	1.0983	2.1874	2.8261	2.8245	1.7847		1.7726	2.5550	3.1062	3.8603
H7	1.0983	2.1874	2.8261	2.8245	1.7847	1.7726		3.1062	2.5550	3.8603
H8	2.1946	1.1047	2.1332	3.1397	2.5298	2.5550	3.1062		1.7606	2.5368
H9	2.1946	1.1047	2.1332	3.1397	2.5298	3.1062	2.5550	1.7606		2.5368
H10	3.5586	2.2383	1.1056	2.0322	4.3977	3.8603	3.8603	2.5368	2.5368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.501	C1	C2	H8	110.931
C1	C2	H9	110.931	C2	C1	H5	110.413
C2	C1	H6	110.747	C2	C1	H7	110.747
C2	C3	O4	124.033	C2	C3	H10	116.131
C3	C2	H8	107.723	C3	C2	H9	107.723
O4	C3	H10	119.836	H5	C1	H6	108.625
H5	C1	H7	108.625	H6	C1	H7	107.598
H8	C2	H9	105.656

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP3=FULL/6-31G

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/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)