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	hartrees
Energy at 0K	-193.169650
Energy at 298.15K	-193.175962
HF Energy	-193.169650
Nuclear repulsion energy	118.874297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3142	18.79
2	A'	3066	3066	16.67
3	A'	3035	3035	24.59
4	A'	2893	2893	128.67
5	A'	1850	1850	172.52
6	A'	1495	1495	8.70
7	A'	1448	1448	11.03
8	A'	1425	1425	20.27
9	A'	1413	1413	2.58
10	A'	1377	1377	10.25
11	A'	1122	1122	14.03
12	A'	1012	1012	0.81
13	A'	862	862	23.25
14	A'	678	678	6.34
15	A'	261	261	8.62
16	A"	3143	3143	19.08
17	A"	3065	3065	7.53
18	A"	1505	1505	8.02
19	A"	1289	1289	0.19
20	A"	1150	1150	0.44
21	A"	909	909	1.66
22	A"	657	657	3.88
23	A"	232	232	0.23
24	A"	118	118	3.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.451	0.462	0.000
C2	0.000	0.907	0.000
C3	-0.994	-0.221	0.000
O4	-0.710	-1.386	0.000
H5	2.117	1.323	0.000
H6	1.671	-0.144	0.877
H7	1.671	-0.144	-0.877
H8	-0.234	1.532	0.868
H9	-0.234	1.532	-0.868
H10	-2.057	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5176	2.5384	2.8433	1.0887	1.0885	1.0885	2.1762	2.1762	3.5274
C2	1.5176		1.5029	2.3996	2.1578	2.1601	2.1601	1.0949	1.0949	2.2113
C3	2.5384	1.5029		1.1987	3.4730	2.8068	2.8068	2.0985	2.0985	1.1095
O4	2.8433	2.3996	1.1987		3.9155	2.8255	2.8255	3.0811	3.0811	2.0020
H5	1.0887	2.1578	3.4730	3.9155		1.7662	1.7662	2.5144	2.5144	4.3512
H6	1.0885	2.1601	2.8068	2.8255	1.7662		1.7542	2.5372	3.0792	3.8379
H7	1.0885	2.1601	2.8068	2.8255	1.7662	1.7542		3.0792	2.5372	3.8379
H8	2.1762	1.0949	2.0985	3.0811	2.5144	2.5372	3.0792		1.7354	2.4785
H9	2.1762	1.0949	2.0985	3.0811	2.5144	3.0792	2.5372	1.7354		2.4785
H10	3.5274	2.2113	1.1095	2.0020	4.3512	3.8379	3.8379	2.4785	2.4785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.361	C1	C2	H8	111.793
C1	C2	H9	111.793	C2	C1	H5	110.694
C2	C1	H6	110.889	C2	C1	H7	110.889
C2	C3	O4	124.925	C2	C3	H10	114.827
C3	C2	H8	106.716	C3	C2	H9	106.716
O4	C3	H10	120.248	H5	C1	H6	108.438
H5	C1	H7	108.438	H6	C1	H7	107.379
H8	C2	H9	104.839

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: wB97X-D/cc-pVQZ

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	-0.000
2	C	0.029
3	C	0.278
4	O	-0.325
5	H	-0.004
6	H	0.012
7	H	0.012
8	H	0.004
9	H	0.004
10	H	-0.011

	x	y	z	Total
	-0.039	2.741	0.000	2.741
CHELPG
AIM
ESP

	x	y	z
x	6.544	0.030	0.000
y	0.030	6.529	0.000
z	0.000	0.000	4.851

<r²>	84.365
(<r²>)^1/2	9.185

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)