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	hartrees
Energy at 0K	-192.673455
Energy at 298.15K	-192.679932
HF Energy	-192.022310
Nuclear repulsion energy	119.508904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	2988	19.44
2	A'	3156	2916	14.96
3	A'	3131	2893	28.19
4	A'	3043	2811	97.79
5	A'	1930	1783	178.30
6	A'	1571	1451	7.84
7	A'	1527	1411	11.95
8	A'	1496	1382	14.07
9	A'	1479	1366	4.86
10	A'	1446	1336	6.35
11	A'	1167	1078	14.17
12	A'	1048	968	0.90
13	A'	900	832	18.51
14	A'	699	646	9.67
15	A'	267	247	9.18
16	A"	3238	2992	20.05
17	A"	3162	2922	8.69
18	A"	1563	1445	6.99
19	A"	1344	1242	0.17
20	A"	1212	1120	0.25
21	A"	947	875	1.38
22	A"	705	651	2.49
23	A"	248	229	0.60
24	A"	147	135	4.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.444	0.450	0.000
C2	0.000	0.907	0.000
C3	-0.992	-0.217	0.000
O4	-0.705	-1.373	0.000
H5	2.112	1.302	0.000
H6	1.657	-0.154	0.872
H7	1.657	-0.154	-0.872
H8	-0.224	1.528	0.865
H9	-0.224	1.528	-0.865
H10	-2.047	0.091	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5147	2.5255	2.8185	1.0825	1.0820	1.0820	2.1666	2.1666	3.5090
C2	1.5147		1.4994	2.3870	2.1488	2.1519	2.1519	1.0880	1.0880	2.2034
C3	2.5255	1.4994		1.1908	3.4557	2.7890	2.7890	2.0936	2.0936	1.0989
O4	2.8185	2.3870	1.1908		3.8851	2.7977	2.7977	3.0654	3.0654	1.9853
H5	1.0825	2.1488	3.4557	3.8851		1.7568	1.7568	2.5020	2.5020	4.3315
H6	1.0820	2.1519	2.7890	2.7977	1.7568		1.7448	2.5232	3.0634	3.8123
H7	1.0820	2.1519	2.7890	2.7977	1.7568	1.7448		3.0634	2.5232	3.8123
H8	2.1666	1.0880	2.0936	3.0654	2.5020	2.5232	3.0634		1.7296	2.4767
H9	2.1666	1.0880	2.0936	3.0654	2.5020	3.0634	2.5232	1.7296		2.4767
H10	3.5090	2.2034	1.0989	1.9853	4.3315	3.8123	3.8123	2.4767	2.4767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.839	C1	C2	H8	111.651
C1	C2	H9	111.651	C2	C1	H5	110.557
C2	C1	H6	110.837	C2	C1	H7	110.837
C2	C3	O4	124.679	C2	C3	H10	115.130
C3	C2	H8	106.950	C3	C2	H9	106.950
O4	C3	H10	120.191	H5	C1	H6	108.516
H5	C1	H7	108.516	H6	C1	H7	107.474
H8	C2	H9	105.283

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CID/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: CID/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)