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	hartrees
Energy at 0K	-192.973919
Energy at 298.15K	-192.980196
HF Energy	-192.973919
Nuclear repulsion energy	117.038040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3092	28.02
2	A'	3008	3008	22.45
3	A'	2957	2957	37.54
4	A'	2851	2851	161.54
5	A'	1682	1682	101.47
6	A'	1519	1519	7.82
7	A'	1467	1467	21.72
8	A'	1437	1437	8.74
9	A'	1409	1409	6.79
10	A'	1350	1350	9.89
11	A'	1108	1108	16.42
12	A'	1019	1019	1.39
13	A'	846	846	22.73
14	A'	665	665	3.63
15	A'	261	261	9.28
16	A"	3096	3096	30.00
17	A"	2987	2987	14.33
18	A"	1515	1515	7.50
19	A"	1276	1276	0.27
20	A"	1138	1138	0.66
21	A"	902	902	2.58
22	A"	685	685	6.10
23	A"	219	219	0.24
24	A"	120	120	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.463	0.463	0.000
C2	0.000	0.924	0.000
C3	-1.007	-0.208	0.000
O4	-0.715	-1.417	0.000
H5	2.144	1.324	0.000
H6	1.677	-0.152	0.885
H7	1.677	-0.152	-0.885
H8	-0.223	1.562	0.877
H9	-0.223	1.562	-0.877
H10	-2.074	0.114	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5341	2.5590	2.8764	1.0986	1.0983	1.0983	2.1951	2.1951	3.5544
C2	1.5341		1.5146	2.4474	2.1813	2.1800	2.1800	1.1067	1.1067	2.2269
C3	2.5590	1.5146		1.2439	3.5036	2.8259	2.8259	2.1246	2.1246	1.1149
O4	2.8764	2.4474	1.2439		3.9607	2.8460	2.8460	3.1436	3.1436	2.0471
H5	1.0986	2.1813	3.5036	3.9607		1.7837	1.7837	2.5351	2.5351	4.3888
H6	1.0983	2.1800	2.8259	2.8460	1.7837		1.7691	2.5585	3.1061	3.8630
H7	1.0983	2.1800	2.8259	2.8460	1.7837	1.7691		3.1061	2.5585	3.8630
H8	2.1951	1.1067	2.1246	3.1436	2.5351	2.5585	3.1061		1.7532	2.5088
H9	2.1951	1.1067	2.1246	3.1436	2.5351	3.1061	2.5585	1.7532		2.5088
H10	3.5544	2.2269	1.1149	2.0471	4.3888	3.8630	3.8630	2.5088	2.5088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.145	C1	C2	H8	111.419
C1	C2	H9	111.419	C2	C1	H5	110.817
C2	C1	H6	110.731	C2	C1	H7	110.731
C2	C3	O4	124.772	C2	C3	H10	114.906
C3	C2	H8	107.273	C3	C2	H9	107.273
O4	C3	H10	120.323	H5	C1	H6	108.576
H5	C1	H7	108.576	H6	C1	H7	107.300
H8	C2	H9	104.765

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B97D3/6-31G

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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Number	Element	Mulliken
1	C	-0.415
2	C	-0.344
3	C	0.219
4	O	-0.373
5	H	0.140
6	H	0.162
7	H	0.162
8	H	0.169
9	H	0.169
10	H	0.111

	x	y	z	Total
	-0.019	2.795	0.000	2.795
CHELPG
AIM
ESP

	x	y	z
x	5.476	-0.003	0.000
y	-0.003	5.888	0.000
z	0.000	0.000	3.908

<r²>	86.090
(<r²>)^1/2	9.278

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)