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	hartrees
Energy at 0K	-193.061086
Energy at 298.15K	-193.067429
HF Energy	-193.061086
Nuclear repulsion energy	118.663858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3009	16.76
2	A'	3079	2932	16.98
3	A'	3055	2909	24.32
4	A'	2969	2827	118.01
5	A'	1869	1780	179.15
6	A'	1505	1433	9.29
7	A'	1463	1393	13.83
8	A'	1427	1359	17.16
9	A'	1412	1345	3.82
10	A'	1376	1310	9.83
11	A'	1119	1065	12.96
12	A'	1007	959	1.13
13	A'	877	835	20.48
14	A'	673	641	7.05
15	A'	256	243	9.45
16	A"	3162	3011	17.06
17	A"	3087	2939	7.50
18	A"	1498	1427	8.77
19	A"	1279	1217	0.53
20	A"	1150	1095	0.45
21	A"	905	862	1.48
22	A"	676	644	3.55
23	A"	232	221	0.73
24	A"	143	136	2.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	0.444	0.000
C2	0.000	0.918	0.000
C3	-0.998	-0.211	0.000
O4	-0.701	-1.381	0.000
H5	2.131	1.295	0.000
H6	1.652	-0.170	0.880
H7	1.652	-0.170	-0.880
H8	-0.225	1.546	0.873
H9	-0.225	1.546	-0.873
H10	-2.067	0.091	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5217	2.5305	2.8179	1.0924	1.0925	1.0925	2.1839	2.1839	3.5304
C2	1.5217		1.5067	2.4035	2.1644	2.1645	2.1645	1.0988	1.0988	2.2259
C3	2.5305	1.5067		1.2078	3.4729	2.7924	2.7924	2.1088	2.1088	1.1101
O4	2.8179	2.4035	1.2078		3.8963	2.7884	2.7884	3.0918	3.0918	2.0084
H5	1.0924	2.1644	3.4729	3.8963		1.7747	1.7747	2.5254	2.5254	4.3671
H6	1.0925	2.1645	2.7924	2.7884	1.7747		1.7601	2.5430	3.0886	3.8298
H7	1.0925	2.1645	2.7924	2.7884	1.7747	1.7601		3.0886	2.5430	3.8298
H8	2.1839	1.0988	2.1088	3.0918	2.5254	2.5430	3.0886		1.7455	2.5042
H9	2.1839	1.0988	2.1088	3.0918	2.5254	3.0886	2.5430	1.7455		2.5042
H10	3.5304	2.2259	1.1101	2.0084	4.3671	3.8298	3.8298	2.5042	2.5042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.354	C1	C2	H8	111.887
C1	C2	H9	111.887	C2	C1	H5	110.713
C2	C1	H6	110.712	C2	C1	H7	110.712
C2	C3	O4	124.240	C2	C3	H10	115.720
C3	C2	H8	107.021	C3	C2	H9	107.021
O4	C3	H10	120.040	H5	C1	H6	108.638
H5	C1	H7	108.638	H6	C1	H7	107.326
H8	C2	H9	105.169

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: M06-2X/6-31+G**

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	-0.544
2	C	-0.269
3	C	0.196
4	O	-0.374
5	H	0.158
6	H	0.177
7	H	0.177
8	H	0.179
9	H	0.179
10	H	0.122

	x	y	z	Total
	-0.114	2.826	0.000	2.828
CHELPG
AIM
ESP

	x	y	z
x	6.060	-0.034	0.000
y	-0.034	6.416	0.000
z	0.000	0.000	4.512

<r²>	84.384
(<r²>)^1/2	9.186

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)