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	hartrees
Energy at 0K	-192.642812
Energy at 298.15K	-192.649174
HF Energy	-191.977909
Nuclear repulsion energy	117.767604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3138	22.25
2	A'	3056	3056	16.61
3	A'	3033	3033	30.28
4	A'	2951	2951	103.05
5	A'	1824	1824	135.21
6	A'	1493	1493	7.06
7	A'	1454	1454	9.09
8	A'	1426	1426	12.43
9	A'	1409	1409	3.68
10	A'	1376	1376	4.24
11	A'	1122	1122	11.20
12	A'	1006	1006	0.81
13	A'	875	875	17.54
14	A'	669	669	8.20
15	A'	256	256	8.25
16	A"	3139	3139	23.44
17	A"	3069	3069	10.58
18	A"	1488	1488	5.60
19	A"	1280	1280	0.47
20	A"	1149	1149	0.71
21	A"	898	898	0.70
22	A"	673	673	2.14
23	A"	234	234	0.54
24	A"	143	143	3.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.460	0.455	0.000
C2	0.000	0.920	0.000
C3	-1.005	-0.216	0.000
O4	-0.711	-1.395	0.000
H5	2.140	1.321	0.000
H6	1.674	-0.159	0.888
H7	1.674	-0.159	-0.888
H8	-0.227	1.552	0.881
H9	-0.227	1.552	-0.881
H10	-2.078	0.094	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5319	2.5540	2.8517	1.1016	1.1014	1.1014	2.1962	2.1962	3.5556
C2	1.5319		1.5169	2.4218	2.1776	2.1810	2.1810	1.1070	1.1070	2.2360
C3	2.5540	1.5169		1.2148	3.5007	2.8225	2.8225	2.1224	2.1224	1.1168
O4	2.8517	2.4218	1.2148		3.9376	2.8286	2.8286	3.1129	3.1129	2.0210
H5	1.1016	2.1776	3.5007	3.9376		1.7886	1.7886	2.5367	2.5367	4.3929
H6	1.1014	2.1810	2.8225	2.8286	1.7886		1.7770	2.5578	3.1099	3.8634
H7	1.1014	2.1810	2.8225	2.8286	1.7886	1.7770		3.1099	2.5578	3.8634
H8	2.1962	1.1070	2.1224	3.1129	2.5367	2.5578	3.1099		1.7611	2.5147
H9	2.1962	1.1070	2.1224	3.1129	2.5367	3.1099	2.5578	1.7611		2.5147
H10	3.5556	2.2360	1.1168	2.0210	4.3929	3.8634	3.8634	2.5147	2.5147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.796	C1	C2	H8	111.646
C1	C2	H9	111.646	C2	C1	H5	110.497
C2	C1	H6	110.778	C2	C1	H7	110.778
C2	C3	O4	124.519	C2	C3	H10	115.360
C3	C2	H8	106.929	C3	C2	H9	106.929
O4	C3	H10	120.121	H5	C1	H6	108.572
H5	C1	H7	108.572	H6	C1	H7	107.551
H8	C2	H9	105.388

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCD/daug-cc-pVDZ

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: CCD/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)