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	hartrees
Energy at 0K	-191.838045
Energy at 298.15K	-191.844312
HF Energy	-191.838045
Nuclear repulsion energy	117.322957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3052	14.79
2	A'	3003	2976	13.27
3	A'	2959	2932	17.65
4	A'	2792	2767	157.31
5	A'	1685	1669	69.40
6	A'	1517	1503	9.16
7	A'	1452	1439	23.83
8	A'	1419	1406	15.42
9	A'	1393	1380	4.05
10	A'	1314	1302	13.37
11	A'	1090	1080	18.50
12	A'	999	990	0.64
13	A'	836	829	23.92
14	A'	666	660	1.37
15	A'	260	258	9.76
16	A"	3076	3048	16.19
17	A"	2987	2960	4.92
18	A"	1517	1503	9.94
19	A"	1275	1263	0.14
20	A"	1130	1119	1.15
21	A"	905	897	2.42
22	A"	674	668	9.05
23	A"	235	233	0.15
24	A"	108	107	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	0.425	0.000
C2	0.000	0.944	0.000
C3	-1.005	-0.197	0.000
O4	-0.697	-1.399	0.000
H5	2.168	1.258	0.000
H6	1.624	-0.203	0.889
H7	1.624	-0.203	-0.889
H8	-0.209	1.580	0.886
H9	-0.209	1.580	-0.886
H10	-2.072	0.146	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5371	2.5292	2.8151	1.1022	1.1028	1.1028	2.2048	2.2048	3.5303
C2	1.5371		1.5206	2.4452	2.1908	2.1780	2.1780	1.1102	1.1102	2.2211
C3	2.5292	1.5206		1.2413	3.4908	2.7750	2.7750	2.1390	2.1390	1.1212
O4	2.8151	2.4452	1.2413		3.9081	2.7583	2.7583	3.1465	3.1465	2.0685
H5	1.1022	2.1908	3.4908	3.9081		1.7950	1.7950	2.5574	2.5574	4.3842
H6	1.1028	2.1780	2.7750	2.7583	1.7950		1.7776	2.5575	3.1129	3.8178
H7	1.1028	2.1780	2.7750	2.7583	1.7950	1.7776		3.1129	2.5575	3.8178
H8	2.2048	1.1102	2.1390	3.1465	2.5574	2.5575	3.1129		1.7714	2.5128
H9	2.2048	1.1102	2.1390	3.1465	2.5574	3.1129	2.5575	1.7714		2.5128
H10	3.5303	2.2211	1.1212	2.0685	4.3842	3.8178	3.8178	2.5128	2.5128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.619	C1	C2	H8	111.772
C1	C2	H9	111.772	C2	C1	H5	111.143
C2	C1	H6	110.104	C2	C1	H7	110.104
C2	C3	O4	124.281	C2	C3	H10	113.577
C3	C2	H8	107.776	C3	C2	H9	107.776
O4	C3	H10	122.142	H5	C1	H6	108.994
H5	C1	H7	108.994	H6	C1	H7	107.414
H8	C2	H9	105.835

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBEPBE/3-21G

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	-0.588
2	C	-0.534
3	C	0.231
4	O	-0.382
5	H	0.203
6	H	0.221
7	H	0.221
8	H	0.234
9	H	0.234
10	H	0.161

	x	y	z	Total
	-0.044	2.317	0.000	2.317
CHELPG
AIM
ESP

	x	y	z
x	5.261	0.006	0.000
y	0.006	5.426	0.000
z	0.000	0.000	3.672

<r²>	84.875
(<r²>)^1/2	9.213

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)