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	hartrees
Energy at 0K	-192.544374
Energy at 298.15K	-192.550782
HF Energy	-191.950359
Nuclear repulsion energy	118.330983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3003	19.78
2	A'	3094	2928	15.13
3	A'	3061	2898	22.46
4	A'	2976	2816	111.13
5	A'	1869	1769	99.20
6	A'	1552	1469	8.90
7	A'	1522	1441	9.43
8	A'	1479	1400	9.63
9	A'	1458	1380	3.99
10	A'	1423	1347	8.29
11	A'	1150	1088	14.70
12	A'	1037	981	0.86
13	A'	893	846	16.61
14	A'	688	651	7.69
15	A'	271	257	9.08
16	A"	3179	3009	19.65
17	A"	3096	2930	11.02
18	A"	1549	1466	6.19
19	A"	1318	1248	0.34
20	A"	1187	1124	0.27
21	A"	926	876	1.86
22	A"	704	666	3.00
23	A"	241	228	0.31
24	A"	140	133	2.77

Atom	x (Å)	y (Å)	z (Å)
C1	1.456	0.449	0.000
C2	0.000	0.914	0.000
C3	-1.007	-0.209	0.000
O4	-0.710	-1.387	0.000
H5	2.140	1.304	0.000
H6	1.675	-0.161	0.881
H7	1.675	-0.161	-0.881
H8	-0.215	1.553	0.871
H9	-0.215	1.553	-0.871
H10	-2.076	0.086	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5284	2.5489	2.8389	1.0957	1.0935	1.0935	2.1840	2.1840	3.5502
C2	1.5284		1.5086	2.4087	2.1753	2.1766	2.1766	1.1012	1.1012	2.2353
C3	2.5489	1.5086		1.2155	3.4919	2.8231	2.8231	2.1191	2.1191	1.1089
O4	2.8389	2.4087	1.2155		3.9199	2.8221	2.8221	3.1065	3.1065	2.0092
H5	1.0957	2.1753	3.4919	3.9199		1.7720	1.7720	2.5232	2.5232	4.3886
H6	1.0935	2.1766	2.8231	2.8221	1.7720		1.7616	2.5517	3.0950	3.8607
H7	1.0935	2.1766	2.8231	2.8221	1.7720	1.7616		3.0950	2.5517	3.8607
H8	2.1840	1.1012	2.1191	3.1065	2.5232	2.5517	3.0950		1.7416	2.5250
H9	2.1840	1.1012	2.1191	3.1065	2.5232	3.0950	2.5517	1.7416		2.5250
H10	3.5502	2.2353	1.1089	2.0092	4.3886	3.8607	3.8607	2.5250	2.5250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.127	C1	C2	H8	111.269
C1	C2	H9	111.269	C2	C1	H5	110.907
C2	C1	H6	111.152	C2	C1	H7	111.152
C2	C3	O4	123.966	C2	C3	H10	116.469
C3	C2	H8	107.559	C3	C2	H9	107.559
O4	C3	H10	119.566	H5	C1	H6	108.082
H5	C1	H7	108.082	H6	C1	H7	107.314
H8	C2	H9	104.516

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)