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	hartrees
Energy at 0K	-193.166822
Energy at 298.15K	-193.173086
HF Energy	-193.166822
Nuclear repulsion energy	117.994452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3017	24.07
2	A'	3060	2945	22.58
3	A'	3018	2905	32.65
4	A'	2903	2794	141.25
5	A'	1792	1725	168.62
6	A'	1519	1462	6.89
7	A'	1465	1410	16.55
8	A'	1431	1378	13.26
9	A'	1414	1361	3.27
10	A'	1366	1314	8.76
11	A'	1112	1070	13.32
12	A'	1001	964	1.09
13	A'	853	821	21.77
14	A'	663	638	5.13
15	A'	243	233	8.52
16	A"	3139	3021	24.37
17	A"	3045	2931	11.22
18	A"	1512	1455	7.11
19	A"	1280	1232	0.63
20	A"	1143	1100	0.63
21	A"	894	861	1.42
22	A"	663	638	3.50
23	A"	223	215	0.60
24	A"	128	123	2.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.458	0.461	0.000
C2	0.000	0.916	0.000
C3	-1.001	-0.216	0.000
O4	-0.711	-1.398	0.000
H5	2.129	1.325	0.000
H6	1.675	-0.148	0.881
H7	1.675	-0.148	-0.881
H8	-0.230	1.546	0.872
H9	-0.230	1.546	-0.872
H10	-2.069	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5272	2.5510	2.8573	1.0938	1.0934	1.0934	2.1882	2.1882	3.5458
C2	1.5272		1.5107	2.4205	2.1683	2.1714	2.1714	1.1007	1.1007	2.2252
C3	2.5510	1.5107		1.2175	3.4893	2.8189	2.8189	2.1118	2.1118	1.1119
O4	2.8573	2.4205	1.2175		3.9351	2.8347	2.8347	3.1082	3.1082	2.0187
H5	1.0938	2.1683	3.4893	3.9351		1.7757	1.7757	2.5253	2.5253	4.3743
H6	1.0934	2.1714	2.8189	2.8347	1.7757		1.7629	2.5499	3.0946	3.8542
H7	1.0934	2.1714	2.8189	2.8347	1.7757	1.7629		3.0946	2.5499	3.8542
H8	2.1882	1.1007	2.1118	3.1082	2.5253	2.5499	3.0946		1.7443	2.4988
H9	2.1882	1.1007	2.1118	3.1082	2.5253	3.0946	2.5499	1.7443		2.4988
H10	3.5458	2.2252	1.1119	2.0187	4.3743	3.8542	3.8542	2.4988	2.4988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.218	C1	C2	H8	111.723
C1	C2	H9	111.723	C2	C1	H5	110.549
C2	C1	H6	110.816	C2	C1	H7	110.816
C2	C3	O4	124.700	C2	C3	H10	115.240
C3	C2	H8	106.882	C3	C2	H9	106.882
O4	C3	H10	120.061	H5	C1	H6	108.556
H5	C1	H7	108.556	H6	C1	H7	107.448
H8	C2	H9	104.818

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: TPSSh/6-31+G**

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	-0.567
2	C	-0.170
3	C	0.116
4	O	-0.348
5	H	0.155
6	H	0.174
7	H	0.174
8	H	0.174
9	H	0.174
10	H	0.118

	x	y	z	Total
	-0.040	2.836	0.000	2.836
CHELPG
AIM
ESP

	x	y	z
x	6.276	0.004	0.000
y	0.004	6.629	0.000
z	0.000	0.000	4.545

<r²>	85.408
(<r²>)^1/2	9.242

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)