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	hartrees
Energy at 0K	-192.925965
Energy at 298.15K	-192.932325
HF Energy	-192.738785
Nuclear repulsion energy	118.299350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3014	20.99
2	A'	3100	2942	16.77
3	A'	3058	2902	23.69
4	A'	2946	2797	138.67
5	A'	1812	1720	115.40
6	A'	1550	1471	7.32
7	A'	1505	1429	11.86
8	A'	1466	1391	9.52
9	A'	1443	1370	3.93
10	A'	1402	1331	7.85
11	A'	1136	1079	15.31
12	A'	1024	972	1.05
13	A'	875	831	19.09
14	A'	679	644	5.87
15	A'	264	251	8.91
16	A"	3180	3019	20.60
17	A"	3087	2931	11.55
18	A"	1546	1467	5.94
19	A"	1309	1243	0.24
20	A"	1172	1112	0.08
21	A"	916	870	2.65
22	A"	690	655	2.92
23	A"	236	224	0.27
24	A"	137	130	1.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.456	0.451	0.000
C2	0.000	0.914	0.000
C3	-1.006	-0.209	0.000
O4	-0.710	-1.391	0.000
H5	2.138	1.305	0.000
H6	1.676	-0.157	0.878
H7	1.676	-0.157	-0.878
H8	-0.218	1.552	0.868
H9	-0.218	1.552	-0.868
H10	-2.072	0.093	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5273	2.5484	2.8429	1.0930	1.0908	1.0908	2.1830	2.1830	3.5462
C2	1.5273		1.5075	2.4114	2.1731	2.1741	2.1741	1.0992	1.0992	2.2291
C3	2.5484	1.5075		1.2181	3.4891	2.8222	2.8222	2.1158	2.1158	1.1086
O4	2.8429	2.4114	1.2181		3.9213	2.8257	2.8257	3.1075	3.1075	2.0144
H5	1.0930	2.1731	3.4891	3.9213		1.7673	1.7673	2.5222	2.5222	4.3811
H6	1.0908	2.1741	2.8222	2.8257	1.7673		1.7562	2.5511	3.0914	3.8579
H7	1.0908	2.1741	2.8222	2.8257	1.7673	1.7562		3.0914	2.5511	3.8579
H8	2.1830	1.0992	2.1158	3.1075	2.5222	2.5511	3.0914		1.7357	2.5145
H9	2.1830	1.0992	2.1158	3.1075	2.5222	3.0914	2.5511	1.7357		2.5145
H10	3.5462	2.2291	1.1086	2.0144	4.3811	3.8579	3.8579	2.5145	2.5145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.223	C1	C2	H8	111.390
C1	C2	H9	111.390	C2	C1	H5	110.978
C2	C1	H6	111.186	C2	C1	H7	111.186
C2	C3	O4	124.091	C2	C3	H10	116.040
C3	C2	H8	107.487	C3	C2	H9	107.487
O4	C3	H10	119.869	H5	C1	H6	108.054
H5	C1	H7	108.054	H6	C1	H7	107.223
H8	C2	H9	104.282

All results from a given calculation for (Propanal)

using model chemistry: B2PLYP/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	-0.452
2	C	-0.365
3	C	0.249
4	O	-0.379
5	H	0.152
6	H	0.169
7	H	0.169
8	H	0.171
9	H	0.171
10	H	0.115

	x	y	z	Total
	-0.099	2.537	0.000	2.539
CHELPG
AIM
ESP

	x	y	z
x	5.375	-0.011	0.000
y	-0.011	5.594	0.000
z	0.000	0.000	3.917

<r²>	84.561
(<r²>)^1/2	9.196