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	hartrees
Energy at 0K	-190.609333
Energy at 298.15K	-190.615242
HF Energy	-190.609333
Nuclear repulsion energy	114.984021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3413	3413	2.12
2	A'	3243	3243	5.47
3	A'	3236	3236	2.69
4	A'	3030	3030	68.84
5	A'	1798	1798	35.02
6	A'	1654	1654	4.16
7	A'	1609	1609	4.94
8	A'	1540	1540	1.40
9	A'	1447	1447	10.20
10	A'	1420	1420	6.71
11	A'	1158	1158	13.81
12	A'	1057	1057	0.11
13	A'	859	859	16.55
14	A'	650	650	2.41
15	A'	236	236	2.13
16	A"	3414	3414	2.83
17	A"	3336	3336	1.12
18	A"	1648	1648	2.77
19	A"	1349	1349	0.03
20	A"	1157	1157	0.33
21	A"	893	893	1.68
22	A"	707	707	5.73
23	A"	200	200	0.16
24	A"	84	84	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.481	0.486	0.000
C2	0.000	0.958	0.000
C3	-1.025	-0.235	0.000
O4	-0.719	-1.456	0.000
H5	2.166	1.355	0.000
H6	1.690	-0.129	0.895
H7	1.690	-0.129	-0.895
H8	-0.212	1.588	0.892
H9	-0.212	1.588	-0.892
H10	-2.105	0.125	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5542	2.6078	2.9349	1.1064	1.1061	1.1061	2.2082	2.2082	3.6043
C2	1.5542		1.5729	2.5188	2.2024	2.1994	2.1994	1.1126	1.1126	2.2639
C3	2.6078	1.5729		1.2585	3.5655	2.8606	2.8606	2.1866	2.1866	1.1387
O4	2.9349	2.5188	1.2585		4.0284	2.8926	2.8926	3.2126	3.2126	2.1026
H5	1.1064	2.2024	3.5655	4.0284		1.7972	1.7972	2.5508	2.5508	4.4450
H6	1.1061	2.1994	2.8606	2.8926	1.7972		1.7908	2.5623	3.1240	3.9074
H7	1.1061	2.1994	2.8606	2.8926	1.7972	1.7908		3.1240	2.5623	3.9074
H8	2.2082	1.1126	2.1866	3.2126	2.5508	2.5623	3.1240		1.7835	2.5534
H9	2.2082	1.1126	2.1866	3.2126	2.5508	3.1240	2.5623	1.7835		2.5534
H10	3.6043	2.2639	1.1387	2.1026	4.4450	3.9074	3.9074	2.5534	2.5534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.006	C1	C2	H8	110.709
C1	C2	H9	110.709	C2	C1	H5	110.611
C2	C1	H6	110.399	C2	C1	H7	110.399
C2	C3	O4	125.274	C2	C3	H10	112.217
C3	C2	H8	107.796	C3	C2	H9	107.796
O4	C3	H10	122.509	H5	C1	H6	108.636
H5	C1	H7	108.636	H6	C1	H7	108.090
H8	C2	H9	106.554

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B97D3/STO-3G

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	-0.211
2	C	-0.145
3	C	0.090
4	O	-0.166
5	H	0.073
6	H	0.077
7	H	0.077
8	H	0.078
9	H	0.078
10	H	0.050

	x	y	z	Total
	-0.063	1.557	0.000	1.558
CHELPG
AIM
ESP

	x	y	z
x	2.891	0.063	0.000
y	0.063	3.327	0.000
z	0.000	0.000	1.970

<r²>	87.491
(<r²>)^1/2	9.354

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)