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	hartrees
Energy at 0K	-192.913478
Energy at 298.15K	-192.919843
HF Energy	-192.020861
Nuclear repulsion energy	118.722503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3138	3138
2	A'	3061	3061
3	A'	3028	3028
4	A'	2925	2925
5	A'	1794	1794
6	A'	1514	1514
7	A'	1466	1466
8	A'	1432	1432
9	A'	1414	1414
10	A'	1379	1379
11	A'	1123	1123
12	A'	1009	1009
13	A'	871	871
14	A'	669	669
15	A'	259	259
16	A"	3139	3139
17	A"	3059	3059
18	A"	1507	1507
19	A"	1286	1286
20	A"	1149	1149
21	A"	902	902
22	A"	673	673
23	A"	239	239
24	A"	143	143

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	0.447	0.000
C2	0.000	0.917	0.000
C3	-0.997	-0.212	0.000
O4	-0.702	-1.384	0.000
H5	2.126	1.299	0.000
H6	1.654	-0.163	0.878
H7	1.654	-0.163	-0.878
H8	-0.224	1.543	0.871
H9	-0.224	1.543	-0.871
H10	-2.061	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5200	2.5301	2.8226	1.0897	1.0896	1.0896	2.1791	2.1791	3.5245
C2	1.5200		1.5054	2.4050	2.1605	2.1615	2.1615	1.0962	1.0962	2.2185
C3	2.5301	1.5054		1.2086	3.4692	2.7929	2.7929	2.1058	2.1058	1.1076
O4	2.8226	2.4050	1.2086		3.8981	2.7950	2.7950	3.0908	3.0908	2.0086
H5	1.0897	2.1605	3.4692	3.8981		1.7695	1.7695	2.5188	2.5188	4.3568
H6	1.0896	2.1615	2.7929	2.7950	1.7695		1.7563	2.5376	3.0820	3.8261
H7	1.0896	2.1615	2.7929	2.7950	1.7695	1.7563		3.0820	2.5376	3.8261
H8	2.1791	1.0962	2.1058	3.0908	2.5188	2.5376	3.0820		1.7419	2.4955
H9	2.1791	1.0962	2.1058	3.0908	2.5188	3.0820	2.5376	1.7419		2.4955
H10	3.5245	2.2185	1.1076	2.0086	4.3568	3.8261	3.8261	2.4955	2.4955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.496	C1	C2	H8	111.780
C1	C2	H9	111.780	C2	C1	H5	110.676
C2	C1	H6	110.765	C2	C1	H7	110.765
C2	C3	O4	124.420	C2	C3	H10	115.369
C3	C2	H8	107.031	C3	C2	H9	107.031
O4	C3	H10	120.210	H5	C1	H6	108.568
H5	C1	H7	108.568	H6	C1	H7	107.397
H8	C2	H9	105.223

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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: CCSD(T)=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)