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	hartrees
Energy at 0K	-193.061524
Energy at 298.15K	-193.067866
HF Energy	-192.814840
Nuclear repulsion energy	118.588438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3016	17.99
2	A'	3067	2947	17.11
3	A'	3030	2912	25.46
4	A'	2909	2796	123.83
5	A'	1776	1707	149.35
6	A'	1515	1455	6.97
7	A'	1462	1405	15.53
8	A'	1432	1376	13.33
9	A'	1416	1361	2.22
10	A'	1376	1322	9.11
11	A'	1121	1077	13.17
12	A'	1011	972	1.05
13	A'	861	827	21.72
14	A'	671	645	6.04
15	A'	255	245	8.37
16	A"	3141	3019	18.68
17	A"	3055	2936	7.76
18	A"	1508	1449	7.01
19	A"	1292	1242	0.32
20	A"	1154	1109	0.57
21	A"	908	873	1.25
22	A"	673	647	3.06
23	A"	227	219	0.60
24	A"	137	132	2.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.455	0.457	0.000
C2	0.000	0.907	0.000
C3	-1.003	-0.211	0.000
O4	-0.711	-1.388	0.000
H5	2.126	1.316	0.000
H6	1.681	-0.147	0.876
H7	1.681	-0.147	-0.876
H8	-0.223	1.541	0.865
H9	-0.223	1.541	-0.865
H10	-2.066	0.089	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5232	2.5477	2.8461	1.0897	1.0878	1.0878	2.1770	2.1770	3.5409
C2	1.5232		1.5019	2.4026	2.1654	2.1685	2.1685	1.0958	1.0958	2.2222
C3	2.5477	1.5019		1.2128	3.4822	2.8239	2.8239	2.1045	2.1045	1.1045
O4	2.8461	2.4026	1.2128		3.9198	2.8337	2.8337	3.0936	3.0936	2.0043
H5	1.0897	2.1654	3.4822	3.9198		1.7624	1.7624	2.5133	2.5133	4.3685
H6	1.0878	2.1685	2.8239	2.8337	1.7624		1.7521	2.5443	3.0829	3.8552
H7	1.0878	2.1685	2.8239	2.8337	1.7624	1.7521		3.0829	2.5443	3.8552
H8	2.1770	1.0958	2.1045	3.0936	2.5133	2.5443	3.0829		1.7300	2.5016
H9	2.1770	1.0958	2.1045	3.0936	2.5133	3.0829	2.5443	1.7300		2.5016
H10	3.5409	2.2222	1.1045	2.0043	4.3685	3.8552	3.8552	2.5016	2.5016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.745	C1	C2	H8	111.406
C1	C2	H9	111.406	C2	C1	H5	110.845
C2	C1	H6	111.210	C2	C1	H7	111.210
C2	C3	O4	124.169	C2	C3	H10	116.161
C3	C2	H8	107.189	C3	C2	H9	107.189
O4	C3	H10	119.670	H5	C1	H6	108.065
H5	C1	H7	108.065	H6	C1	H7	107.290
H8	C2	H9	104.257

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP/aug-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	-0.708
2	C	-0.200
3	C	-0.095
4	O	-0.598
5	H	0.231
6	H	0.241
7	H	0.241
8	H	0.235
9	H	0.235
10	H	0.420

	x	y	z	Total
	-0.027	2.753	0.000	2.754
CHELPG
AIM
ESP

	x	y	z
x	6.800	0.041	0.000
y	0.041	6.832	0.000
z	0.000	0.000	5.051

<r²>	84.886
(<r²>)^1/2	9.213

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)