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	hartrees
Energy at 0K	-192.806452
Energy at 298.15K	-192.812825
HF Energy	-192.669398
Nuclear repulsion energy	117.368231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3160	23.38
2	A'	3081	3081	17.39
3	A'	3041	3041	35.02
4	A'	2984	2984	112.86
5	A'	1692	1692	78.23
6	A'	1562	1562	8.30
7	A'	1522	1522	19.40
8	A'	1484	1484	7.87
9	A'	1447	1447	7.40
10	A'	1399	1399	8.35
11	A'	1140	1140	17.07
12	A'	1049	1049	1.54
13	A'	875	875	18.45
14	A'	681	681	5.45
15	A'	267	267	9.76
16	A"	3164	3164	24.55
17	A"	3070	3070	12.06
18	A"	1559	1559	7.30
19	A"	1317	1317	0.41
20	A"	1183	1183	0.61
21	A"	930	930	2.18
22	A"	717	717	5.09
23	A"	225	225	0.43
24	A"	129	129	2.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.457	0.450	0.000
C2	0.000	0.927	0.000
C3	-1.007	-0.200	0.000
O4	-0.710	-1.409	0.000
H5	2.142	1.303	0.000
H6	1.666	-0.163	0.881
H7	1.666	-0.163	-0.881
H8	-0.211	1.561	0.875
H9	-0.211	1.561	-0.875
H10	-2.068	0.108	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5330	2.5489	2.8557	1.0940	1.0936	1.0936	2.1867	2.1867	3.5418
C2	1.5330		1.5112	2.4412	2.1753	2.1767	2.1767	1.1008	1.1008	2.2240
C3	2.5489	1.5112		1.2451	3.4900	2.8148	2.8148	2.1208	2.1208	1.1045
O4	2.8557	2.4412	1.2451		3.9362	2.8239	2.8239	3.1356	3.1356	2.0362
H5	1.0940	2.1753	3.4900	3.9362		1.7757	1.7757	2.5242	2.5242	4.3767
H6	1.0936	2.1767	2.8148	2.8239	1.7757		1.7623	2.5482	3.0946	3.8459
H7	1.0936	2.1767	2.8148	2.8239	1.7757	1.7623		3.0946	2.5482	3.8459
H8	2.1867	1.1008	2.1208	3.1356	2.5242	2.5482	3.0946		1.7496	2.5142
H9	2.1867	1.1008	2.1208	3.1356	2.5242	3.0946	2.5482	1.7496		2.5142
H10	3.5418	2.2240	1.1045	2.0362	4.3767	3.8459	3.8459	2.5142	2.5142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.709	C1	C2	H8	111.186
C1	C2	H9	111.186	C2	C1	H5	110.683
C2	C1	H6	110.821	C2	C1	H7	110.821
C2	C3	O4	124.388	C2	C3	H10	115.601
C3	C2	H8	107.532	C3	C2	H9	107.532
O4	C3	H10	120.010	H5	C1	H6	108.524
H5	C1	H7	108.524	H6	C1	H7	107.361
H8	C2	H9	105.252

All results from a given calculation for CH₃CH₂CHO (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	-0.401
2	C	-0.349
3	C	0.243
4	O	-0.389
5	H	0.136
6	H	0.157
7	H	0.157
8	H	0.164
9	H	0.164
10	H	0.118

	x	y	z	Total
	-0.135	2.827	0.000	2.830
CHELPG
AIM
ESP

	x	y	z
x	5.179	-0.065	0.000
y	-0.065	5.683	0.000
z	0.000	0.000	3.823

<r²>	85.760
(<r²>)^1/2	9.261

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)