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	hartrees
Energy at 0K	-192.951747
Energy at 298.15K
HF Energy	-192.747753
Nuclear repulsion energy	118.411617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3182	20.43
2	A'	3102	3102	16.71
3	A'	3062	3062	22.88
4	A'	2942	2942	136.96
5	A'	1812	1812	115.41
6	A'	1538	1538	6.59
7	A'	1490	1490	10.72
8	A'	1455	1455	9.98
9	A'	1437	1437	3.65
10	A'	1394	1394	7.59
11	A'	1133	1133	15.04
12	A'	1018	1018	0.98
13	A'	873	873	19.56
14	A'	677	677	5.97
15	A'	262	262	8.90
16	A"	3186	3186	20.29
17	A"	3095	3095	11.21
18	A"	1534	1534	5.42
19	A"	1302	1302	0.25
20	A"	1166	1166	0.08
21	A"	914	914	2.54
22	A"	685	685	2.69
23	A"	236	236	0.28
24	A"	135	135	1.95

Atom	x (Å)	y (Å)	z (Å)
C1	1.448	0.450	0.000
C2	0.000	0.919	0.000
C3	-0.999	-0.211	0.000
O4	-0.704	-1.390	0.000
H5	2.131	1.300	0.000
H6	1.656	-0.161	0.878
H7	1.656	-0.161	-0.878
H8	-0.223	1.548	0.870
H9	-0.223	1.548	-0.870
H10	-2.063	0.104	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5224	2.5351	2.8317	1.0901	1.0897	1.0897	2.1811	2.1811	3.5280
C2	1.5224		1.5079	2.4138	2.1645	2.1635	2.1635	1.0968	1.0968	2.2175
C3	2.5351	1.5079		1.2158	3.4753	2.7973	2.7973	2.1103	2.1103	1.1093
O4	2.8317	2.4138	1.2158		3.9080	2.8023	2.8023	3.1021	3.1021	2.0200
H5	1.0901	2.1645	3.4753	3.9080		1.7694	1.7694	2.5215	2.5215	4.3604
H6	1.0897	2.1635	2.7973	2.8023	1.7694		1.7560	2.5406	3.0838	3.8305
H7	1.0897	2.1635	2.7973	2.8023	1.7694	1.7560		3.0838	2.5406	3.8305
H8	2.1811	1.0968	2.1103	3.1021	2.5215	2.5406	3.0838		1.7399	2.4951
H9	2.1811	1.0968	2.1103	3.1021	2.5215	3.0838	2.5406	1.7399		2.4951
H10	3.5280	2.2175	1.1093	2.0200	4.3604	3.8305	3.8305	2.4951	2.4951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.559	C1	C2	H8	111.732
C1	C2	H9	111.732	C2	C1	H5	110.808
C2	C1	H6	110.749	C2	C1	H7	110.749
C2	C3	O4	124.460	C2	C3	H10	114.980
C3	C2	H8	107.173	C3	C2	H9	107.173
O4	C3	H10	120.561	H5	C1	H6	108.533
H5	C1	H7	108.533	H6	C1	H7	107.360
H8	C2	H9	104.960

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)