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	hartrees
Energy at 0K	-192.951747
Energy at 298.15K	-192.958105
HF Energy	-192.747754
Nuclear repulsion energy	118.412087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3183	20.46
2	A'	3102	3102	16.69
3	A'	3063	3063	22.86
4	A'	2943	2943	136.98
5	A'	1812	1812	115.41
6	A'	1538	1538	6.59
7	A'	1490	1490	10.70
8	A'	1455	1455	10.03
9	A'	1437	1437	3.64
10	A'	1394	1394	7.56
11	A'	1133	1133	15.05
12	A'	1018	1018	0.98
13	A'	873	873	19.55
14	A'	678	678	5.98
15	A'	262	262	8.89
16	A"	3187	3187	20.30
17	A"	3095	3095	11.20
18	A"	1534	1534	5.43
19	A"	1302	1302	0.26
20	A"	1166	1166	0.08
21	A"	914	914	2.54
22	A"	685	685	2.69
23	A"	235	235	0.30
24	A"	134	134	1.93

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	2.5350	2.8317	1.0901	1.0897	1.0897	2.1811	2.1811	3.5280
C2	1.5224		1.5079	2.4138	2.1646	2.1634	2.1634	1.0968	1.0968	2.2175
C3	2.5350	1.5079		1.2158	3.4754	2.7971	2.7971	2.1103	2.1103	1.1093
O4	2.8317	2.4138	1.2158		3.9080	2.8021	2.8021	3.1021	3.1021	2.0200
H5	1.0901	2.1646	3.4754	3.9080		1.7695	1.7695	2.5218	2.5218	4.3605
H6	1.0897	2.1634	2.7971	2.8021	1.7695		1.7560	2.5406	3.0838	3.8304
H7	1.0897	2.1634	2.7971	2.8021	1.7695	1.7560		3.0838	2.5406	3.8304
H8	2.1811	1.0968	2.1103	3.1021	2.5218	2.5406	3.0838		1.7399	2.4950
H9	2.1811	1.0968	2.1103	3.1021	2.5218	3.0838	2.5406	1.7399		2.4950
H10	3.5280	2.2175	1.1093	2.0200	4.3605	3.8304	3.8304	2.4950	2.4950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.557	C1	C2	H8	111.736
C1	C2	H9	111.736	C2	C1	H5	110.817
C2	C1	H6	110.743	C2	C1	H7	110.743
C2	C3	O4	124.461	C2	C3	H10	114.979
C3	C2	H8	107.169	C3	C2	H9	107.169
O4	C3	H10	120.560	H5	C1	H6	108.537
H5	C1	H7	108.537	H6	C1	H7	107.357
H8	C2	H9	104.962

All results from a given calculation for CH₃CH₂CHO (Propanal)

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

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)