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	hartrees
Energy at 0K	-193.056102
Energy at 298.15K	-193.062332
HF Energy	-193.056102
Nuclear repulsion energy	117.548966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3075	25.39
2	A'	2995	2995	23.82
3	A'	2952	2952	33.02
4	A'	2786	2786	169.93
5	A'	1743	1743	166.75
6	A'	1448	1448	6.87
7	A'	1397	1397	12.17
8	A'	1373	1373	15.90
9	A'	1359	1359	2.40
10	A'	1316	1316	10.83
11	A'	1084	1084	11.59
12	A'	978	978	1.10
13	A'	835	835	24.61
14	A'	653	653	4.35
15	A'	249	249	7.92
16	A"	3077	3077	26.66
17	A"	2981	2981	11.75
18	A"	1442	1442	6.43
19	A"	1238	1238	0.39
20	A"	1104	1104	0.62
21	A"	874	874	1.36
22	A"	639	639	3.12
23	A"	219	219	0.48
24	A"	127	127	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.466	0.478	0.000
C2	0.000	0.911	0.000
C3	-1.001	-0.224	0.000
O4	-0.717	-1.409	0.000
H5	2.128	1.357	0.000
H6	1.693	-0.132	0.887
H7	1.693	-0.132	-0.887
H8	-0.244	1.544	0.876
H9	-0.244	1.544	-0.876
H10	-2.077	0.103	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5283	2.5647	2.8857	1.1005	1.1001	1.1001	2.1968	2.1968	3.5622
C2	1.5283		1.5130	2.4277	2.1745	2.1769	2.1769	1.1080	1.1080	2.2281
C3	2.5647	1.5130		1.2180	3.5058	2.8373	2.8373	2.1135	2.1135	1.1244
O4	2.8857	2.4277	1.2180		3.9683	2.8681	2.8681	3.1162	3.1162	2.0328
H5	1.1005	2.1745	3.5058	3.9683		1.7869	1.7869	2.5354	2.5354	4.3878
H6	1.1001	2.1769	2.8373	2.8681	1.7869		1.7738	2.5612	3.1091	3.8794
H7	1.1001	2.1769	2.8373	2.8681	1.7869	1.7738		3.1091	2.5612	3.8794
H8	2.1968	1.1080	2.1135	3.1162	2.5354	2.5612	3.1091		1.7513	2.4906
H9	2.1968	1.1080	2.1135	3.1162	2.5354	3.1091	2.5612	1.7513		2.4906
H10	3.5622	2.2281	1.1244	2.0328	4.3878	3.8794	3.8794	2.4906	2.4906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.975	C1	C2	H8	111.890
C1	C2	H9	111.890	C2	C1	H5	110.567
C2	C1	H6	110.779	C2	C1	H7	110.779
C2	C3	O4	125.137	C2	C3	H10	114.500
C3	C2	H8	106.461	C3	C2	H9	106.461
O4	C3	H10	120.363	H5	C1	H6	108.584
H5	C1	H7	108.584	H6	C1	H7	107.450
H8	C2	H9	104.427

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B97D3/daug-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	0.908
2	C	1.080
3	C	0.854
4	O	-0.571
5	H	-0.317
6	H	-0.209
7	H	-0.209
8	H	-0.526
9	H	-0.526
10	H	-0.482

	x	y	z	Total
	0.078	2.716	0.000	2.717
CHELPG
AIM
ESP

	x	y	z
x	7.318	0.069	0.000
y	0.069	7.285	0.000
z	0.000	0.000	5.308

<r²>	86.259
(<r²>)^1/2	9.288

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)