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	hartrees
Energy at 0K	-193.076954
Energy at 298.15K
HF Energy	-192.810023
Nuclear repulsion energy	118.708208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3141	18.06
2	A'	3068	3068	16.80
3	A'	3029	3029	25.33
4	A'	2910	2910	123.05
5	A'	1787	1787	150.32
6	A'	1517	1517	7.28
7	A'	1464	1464	16.77
8	A'	1434	1434	13.18
9	A'	1418	1418	2.06
10	A'	1376	1376	9.56
11	A'	1121	1121	13.26
12	A'	1011	1011	0.98
13	A'	862	862	22.03
14	A'	673	673	6.01
15	A'	256	256	8.37
16	A"	3143	3143	18.40
17	A"	3055	3055	7.72
18	A"	1510	1510	7.41
19	A"	1290	1290	0.25
20	A"	1153	1153	0.50
21	A"	908	908	1.33
22	A"	673	673	3.02
23	A"	233	233	0.50
24	A"	141	141	2.92

Atom	x (Å)	y (Å)	z (Å)
C1	1.451	0.459	0.000
C2	0.000	0.910	0.000
C3	-0.995	-0.216	0.000
O4	-0.709	-1.388	0.000
H5	2.119	1.317	0.000
H6	1.668	-0.148	0.876
H7	1.668	-0.148	-0.876
H8	-0.231	1.537	0.867
H9	-0.231	1.537	-0.867
H10	-2.057	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5194	2.5376	2.8416	1.0877	1.0874	1.0874	2.1774	2.1774	3.5268
C2	1.5194		1.5028	2.4050	2.1580	2.1609	2.1609	1.0946	1.0946	2.2121
C3	2.5376	1.5028		1.2069	3.4714	2.8050	2.8050	2.0997	2.0997	1.1071
O4	2.8416	2.4050	1.2069		3.9134	2.8209	2.8209	3.0880	3.0880	2.0063
H5	1.0877	2.1580	3.4714	3.9134		1.7650	1.7650	2.5144	2.5144	4.3511
H6	1.0874	2.1609	2.8050	2.8209	1.7650		1.7521	2.5383	3.0793	3.8352
H7	1.0874	2.1609	2.8050	2.8209	1.7650	1.7521		3.0793	2.5383	3.8352
H8	2.1774	1.0946	2.0997	3.0880	2.5144	2.5383	3.0793		1.7348	2.4823
H9	2.1774	1.0946	2.0997	3.0880	2.5144	3.0793	2.5383	1.7348		2.4823
H10	3.5268	2.2121	1.1071	2.0063	4.3511	3.8352	3.8352	2.4823	2.4823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.203	C1	C2	H8	111.785
C1	C2	H9	111.785	C2	C1	H5	110.643
C2	C1	H6	110.896	C2	C1	H7	110.896
C2	C3	O4	124.776	C2	C3	H10	115.054
C3	C2	H8	106.822	C3	C2	H9	106.822
O4	C3	H10	120.170	H5	C1	H6	108.475
H5	C1	H7	108.475	H6	C1	H7	107.342
H8	C2	H9	104.820

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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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All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)