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	hartrees
Energy at 0K	-192.687702
Energy at 298.15K	-192.694158
HF Energy	-192.031775
Nuclear repulsion energy	119.473062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3234	19.83
2	A'	3160	3160	15.00
3	A'	3136	3136	28.22
4	A'	3045	3045	103.27
5	A'	1919	1919	168.85
6	A'	1566	1566	7.74
7	A'	1523	1523	9.89
8	A'	1494	1494	15.88
9	A'	1479	1479	3.67
10	A'	1442	1442	6.62
11	A'	1166	1166	14.14
12	A'	1047	1047	0.91
13	A'	900	900	18.78
14	A'	699	699	9.55
15	A'	265	265	9.08
16	A"	3239	3239	20.79
17	A"	3166	3166	8.95
18	A"	1559	1559	6.74
19	A"	1345	1345	0.27
20	A"	1212	1212	0.24
21	A"	946	946	1.38
22	A"	704	704	2.35
23	A"	242	242	0.69
24	A"	145	145	3.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.444	0.452	0.000
C2	0.000	0.907	0.000
C3	-0.991	-0.217	0.000
O4	-0.706	-1.375	0.000
H5	2.111	1.304	0.000
H6	1.657	-0.151	0.872
H7	1.657	-0.151	-0.872
H8	-0.225	1.527	0.864
H9	-0.225	1.527	-0.864
H10	-2.045	0.092	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5141	2.5256	2.8215	1.0821	1.0815	1.0815	2.1653	2.1653	3.5071
C2	1.5141		1.4990	2.3893	2.1480	2.1509	2.1509	1.0872	1.0872	2.2011
C3	2.5256	1.4990		1.1929	3.4552	2.7890	2.7890	2.0923	2.0923	1.0977
O4	2.8215	2.3893	1.1929		3.8876	2.8003	2.8003	3.0666	3.0666	1.9865
H5	1.0821	2.1480	3.4552	3.8876		1.7562	1.7562	2.5006	2.5006	4.3287
H6	1.0815	2.1509	2.7890	2.8003	1.7562		1.7442	2.5216	3.0616	3.8107
H7	1.0815	2.1509	2.7890	2.8003	1.7562	1.7442		3.0616	2.5216	3.8107
H8	2.1653	1.0872	2.0923	3.0666	2.5006	2.5216	3.0616		1.7287	2.4736
H9	2.1653	1.0872	2.0923	3.0666	2.5006	3.0616	2.5216	1.7287		2.4736
H10	3.5071	2.2011	1.0977	1.9865	4.3287	3.8107	3.8107	2.4736	2.4736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.899	C1	C2	H8	111.634
C1	C2	H9	111.634	C2	C1	H5	110.557
C2	C1	H6	110.825	C2	C1	H7	110.825
C2	C3	O4	124.750	C2	C3	H10	115.036
C3	C2	H8	106.921	C3	C2	H9	106.921
O4	C3	H10	120.213	H5	C1	H6	108.525
H5	C1	H7	108.525	H6	C1	H7	107.483
H8	C2	H9	105.312

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CISD/Def2TZVPP

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: CISD/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)