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	hartrees
Energy at 0K	-193.025637
Energy at 298.15K	-193.031874
HF Energy	-193.025637
Nuclear repulsion energy	117.683218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	3026	25.95
2	A'	3012	2953	21.96
3	A'	2959	2901	30.02
4	A'	2796	2741	184.05
5	A'	1781	1746	133.45
6	A'	1502	1473	6.83
7	A'	1449	1420	13.86
8	A'	1415	1387	10.57
9	A'	1400	1372	2.69
10	A'	1347	1321	8.72
11	A'	1098	1076	14.86
12	A'	991	971	1.10
13	A'	838	822	22.72
14	A'	660	647	3.96
15	A'	256	251	8.30
16	A"	3091	3031	26.22
17	A"	2987	2928	14.61
18	A"	1497	1468	5.73
19	A"	1265	1241	0.16
20	A"	1126	1103	0.09
21	A"	885	867	3.09
22	A"	658	645	3.37
23	A"	224	220	0.15
24	A"	124	122	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.460	0.464	0.000
C2	0.000	0.918	0.000
C3	-1.001	-0.220	0.000
O4	-0.713	-1.403	0.000
H5	2.138	1.328	0.000
H6	1.675	-0.150	0.885
H7	1.675	-0.150	-0.885
H8	-0.232	1.554	0.875
H9	-0.232	1.554	-0.875
H10	-2.075	0.107	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5291	2.5545	2.8642	1.0985	1.0980	1.0980	2.1945	2.1945	3.5530
C2	1.5291		1.5158	2.4278	2.1767	2.1750	2.1750	1.1059	1.1059	2.2279
C3	2.5545	1.5158		1.2178	3.5001	2.8201	2.8201	2.1223	2.1223	1.1223
O4	2.8642	2.4278	1.2178		3.9475	2.8382	2.8382	3.1208	3.1208	2.0337
H5	1.0985	2.1767	3.5001	3.9475		1.7836	1.7836	2.5357	2.5357	4.3862
H6	1.0980	2.1750	2.8201	2.8382	1.7836		1.7694	2.5576	3.1042	3.8620
H7	1.0980	2.1750	2.8201	2.8382	1.7836	1.7694		3.1042	2.5576	3.8620
H8	2.1945	1.1059	2.1223	3.1208	2.5357	2.5576	3.1042		1.7491	2.5014
H9	2.1945	1.1059	2.1223	3.1208	2.5357	3.1042	2.5576	1.7491		2.5014
H10	3.5530	2.2279	1.1223	2.0337	4.3862	3.8620	3.8620	2.5014	2.5014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.058	C1	C2	H8	111.772
C1	C2	H9	111.772	C2	C1	H5	110.806
C2	C1	H6	110.699	C2	C1	H7	110.699
C2	C3	O4	124.933	C2	C3	H10	114.418
C3	C2	H8	107.060	C3	C2	H9	107.060
O4	C3	H10	120.650	H5	C1	H6	108.584
H5	C1	H7	108.584	H6	C1	H7	107.363
H8	C2	H9	104.522

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B97D3/6-31G*

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	-0.449
2	C	-0.350
3	C	0.241
4	O	-0.367
5	H	0.150
6	H	0.168
7	H	0.168
8	H	0.169
9	H	0.169
10	H	0.100

	x	y	z	Total
	0.014	2.493	0.000	2.493
CHELPG
AIM
ESP

	x	y	z
x	5.699	0.045	0.000
y	0.045	5.816	0.000
z	0.000	0.000	4.021

<r²>	85.346
(<r²>)^1/2	9.238

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)