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	hartrees
Energy at 0K	-193.222477
Energy at 298.15K	-193.228808
HF Energy	-193.222477
Nuclear repulsion energy	118.505151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3005	20.48
2	A'	3045	2944	18.12
3	A'	3002	2902	26.28
4	A'	2861	2765	142.12
5	A'	1811	1750	156.92
6	A'	1502	1452	7.67
7	A'	1451	1402	14.51
8	A'	1426	1378	15.03
9	A'	1412	1365	0.98
10	A'	1366	1320	11.29
11	A'	1111	1074	14.73
12	A'	1004	971	1.01
13	A'	848	820	23.67
14	A'	673	650	5.92
15	A'	254	246	8.50
16	A"	3110	3007	21.31
17	A"	3019	2919	9.76
18	A"	1495	1446	7.04
19	A"	1282	1240	0.25
20	A"	1149	1111	0.34
21	A"	906	876	1.78
22	A"	671	648	3.17
23	A"	229	221	0.49
24	A"	136	132	2.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.457	0.466	0.000
C2	0.000	0.907	0.000
C3	-0.997	-0.222	0.000
O4	-0.715	-1.392	0.000
H5	2.121	1.330	0.000
H6	1.681	-0.139	0.877
H7	1.681	-0.139	-0.877
H8	-0.234	1.536	0.867
H9	-0.234	1.536	-0.867
H10	-2.060	0.100	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5222	2.5485	2.8584	1.0897	1.0893	1.0893	2.1807	2.1807	3.5363
C2	1.5222		1.5057	2.4076	2.1630	2.1657	2.1657	1.0967	1.0967	2.2126
C3	2.5485	1.5057		1.2040	3.4828	2.8191	2.8191	2.1033	2.1033	1.1108
O4	2.8584	2.4076	1.2040		3.9311	2.8423	2.8423	3.0915	3.0915	2.0089
H5	1.0897	2.1630	3.4828	3.9311		1.7672	1.7672	2.5179	2.5179	4.3586
H6	1.0893	2.1657	2.8191	2.8423	1.7672		1.7544	2.5443	3.0850	3.8501
H7	1.0893	2.1657	2.8191	2.8423	1.7672	1.7544		3.0850	2.5443	3.8501
H8	2.1807	1.0967	2.1033	3.0915	2.5179	2.5443	3.0850		1.7348	2.4801
H9	2.1807	1.0967	2.1033	3.0915	2.5179	3.0850	2.5443	1.7348		2.4801
H10	3.5363	2.2126	1.1108	2.0089	4.3586	3.8501	3.8501	2.4801	2.4801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.629	C1	C2	H8	111.714
C1	C2	H9	111.714	C2	C1	H5	110.724
C2	C1	H6	110.965	C2	C1	H7	110.965
C2	C3	O4	124.998	C2	C3	H10	114.636
C3	C2	H8	106.791	C3	C2	H9	106.791
O4	C3	H10	120.366	H5	C1	H6	108.395
H5	C1	H7	108.395	H6	C1	H7	107.274
H8	C2	H9	104.543

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.286
2	C	-0.153
3	C	0.122
4	O	-0.253
5	H	0.098
6	H	0.105
7	H	0.105
8	H	0.102
9	H	0.102
10	H	0.059

	x	y	z	Total
	-0.020	2.653	0.000	2.653
CHELPG
AIM
ESP

	x	y	z
x	6.443	0.018	0.000
y	0.018	6.374	0.000
z	0.000	0.000	4.678

<r²>	85.050
(<r²>)^1/2	9.222

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)