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	hartrees
Energy at 0K	-193.078507
Energy at 298.15K	-193.084838
HF Energy	-193.078507
Nuclear repulsion energy	118.651945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3155	15.69
2	A'	3074	3074	14.84
3	A'	3058	3058	24.54
4	A'	2956	2956	112.71
5	A'	1853	1853	172.11
6	A'	1468	1468	9.54
7	A'	1436	1436	10.98
8	A'	1406	1406	18.22
9	A'	1389	1389	7.32
10	A'	1357	1357	8.33
11	A'	1115	1115	11.39
12	A'	995	995	1.22
13	A'	881	881	21.09
14	A'	667	667	6.97
15	A'	249	249	9.53
16	A"	3156	3156	17.35
17	A"	3089	3089	6.49
18	A"	1460	1460	8.25
19	A"	1263	1263	0.26
20	A"	1142	1142	0.68
21	A"	893	893	0.96
22	A"	667	667	3.81
23	A"	231	231	1.27
24	A"	142	142	2.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	0.447	0.000
C2	0.000	0.916	0.000
C3	-0.997	-0.212	0.000
O4	-0.700	-1.381	0.000
H5	2.129	1.303	0.000
H6	1.652	-0.168	0.883
H7	1.652	-0.168	-0.883
H8	-0.229	1.544	0.875
H9	-0.229	1.544	-0.875
H10	-2.069	0.091	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5205	2.5309	2.8191	1.0955	1.0957	1.0957	2.1857	2.1857	3.5336
C2	1.5205		1.5055	2.4012	2.1643	2.1640	2.1640	1.1015	1.1015	2.2277
C3	2.5309	1.5055		1.2065	3.4745	2.7927	2.7927	2.1072	2.1072	1.1139
O4	2.8191	2.4012	1.2065		3.9000	2.7893	2.7893	3.0896	3.0896	2.0107
H5	1.0955	2.1643	3.4745	3.9000		1.7816	1.7816	2.5269	2.5269	4.3702
H6	1.0957	2.1640	2.7927	2.7893	1.7816		1.7666	2.5435	3.0921	3.8331
H7	1.0957	2.1640	2.7927	2.7893	1.7816	1.7666		3.0921	2.5435	3.8331
H8	2.1857	1.1015	2.1072	3.0896	2.5269	2.5435	3.0921		1.7502	2.5030
H9	2.1857	1.1015	2.1072	3.0896	2.5269	3.0921	2.5435	1.7502		2.5030
H10	3.5336	2.2277	1.1139	2.0107	4.3702	3.8331	3.8331	2.5030	2.5030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.523	C1	C2	H8	111.949
C1	C2	H9	111.949	C2	C1	H5	110.598
C2	C1	H6	110.567	C2	C1	H7	110.567
C2	C3	O4	124.228	C2	C3	H10	115.716
C3	C2	H8	106.837	C3	C2	H9	106.837
O4	C3	H10	120.056	H5	C1	H6	108.790
H5	C1	H7	108.790	H6	C1	H7	107.444
H8	C2	H9	105.216

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: M06-2X/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	0.816
2	C	0.498
3	C	0.667
4	O	-0.466
5	H	-0.215
6	H	-0.230
7	H	-0.230
8	H	-0.272
9	H	-0.272
10	H	-0.296

	x	y	z	Total
	-0.080	2.769	0.000	2.771
CHELPG
AIM
ESP

	x	y	z
x	6.719	0.045	0.000
y	0.045	6.740	0.000
z	0.000	0.000	5.021

<r²>	84.330
(<r²>)^1/2	9.183

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)