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	hartrees
Energy at 0K	-193.055257
Energy at 298.15K	-193.061487
HF Energy	-193.055257
Nuclear repulsion energy	117.519022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3077	24.36
2	A'	2998	2998	23.08
3	A'	2954	2954	32.89
4	A'	2789	2789	169.08
5	A'	1743	1743	166.06
6	A'	1447	1447	6.69
7	A'	1398	1398	12.21
8	A'	1373	1373	16.27
9	A'	1361	1361	2.15
10	A'	1318	1318	10.51
11	A'	1085	1085	11.65
12	A'	981	981	1.10
13	A'	836	836	24.78
14	A'	653	653	4.43
15	A'	249	249	8.01
16	A"	3080	3080	26.26
17	A"	2983	2983	11.77
18	A"	1440	1440	6.39
19	A"	1239	1239	0.40
20	A"	1103	1103	0.60
21	A"	874	874	1.28
22	A"	641	641	2.96
23	A"	219	219	0.48
24	A"	128	128	2.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.466	0.479	0.000
C2	0.000	0.910	0.000
C3	-1.001	-0.224	0.000
O4	-0.718	-1.409	0.000
H5	2.128	1.359	0.000
H6	1.694	-0.131	0.887
H7	1.694	-0.131	-0.887
H8	-0.243	1.544	0.876
H9	-0.243	1.544	-0.876
H10	-2.078	0.102	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5283	2.5654	2.8871	1.1011	1.1007	1.1007	2.1966	2.1966	3.5637
C2	1.5283		1.5130	2.4281	2.1745	2.1777	2.1777	1.1083	1.1083	2.2290
C3	2.5654	1.5130		1.2183	3.5065	2.8391	2.8391	2.1141	2.1141	1.1251
O4	2.8871	2.4281	1.2183		3.9700	2.8706	2.8706	3.1171	3.1171	2.0332
H5	1.1011	2.1745	3.5065	3.9700		1.7876	1.7876	2.5344	2.5344	4.3889
H6	1.1007	2.1777	2.8391	2.8706	1.7876		1.7748	2.5616	3.1097	3.8819
H7	1.1007	2.1777	2.8391	2.8706	1.7876	1.7748		3.1097	2.5616	3.8819
H8	2.1966	1.1083	2.1141	3.1171	2.5344	2.5616	3.1097		1.7515	2.4920
H9	2.1966	1.1083	2.1141	3.1171	2.5344	3.1097	2.5616	1.7515		2.4920
H10	3.5637	2.2290	1.1251	2.0332	4.3889	3.8819	3.8819	2.4920	2.4920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.025	C1	C2	H8	111.848
C1	C2	H9	111.848	C2	C1	H5	110.529
C2	C1	H6	110.805	C2	C1	H7	110.805
C2	C3	O4	125.148	C2	C3	H10	114.533
C3	C2	H8	106.488	C3	C2	H9	106.488
O4	C3	H10	120.319	H5	C1	H6	108.570
H5	C1	H7	108.570	H6	C1	H7	107.464
H8	C2	H9	104.404

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B97D3/aug-cc-pVDZ

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	0.687
2	C	0.428
3	C	0.636
4	O	-0.485
5	H	-0.194
6	H	-0.182
7	H	-0.182
8	H	-0.217
9	H	-0.217
10	H	-0.274

	x	y	z	Total
	0.073	2.728	0.000	2.729
CHELPG
AIM
ESP

	x	y	z
x	7.261	0.068	0.000
y	0.068	7.261	0.000
z	0.000	0.000	5.247

<r²>	86.305
(<r²>)^1/2	9.290

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)