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	hartrees
Energy at 0K	-192.267812
Energy at 298.15K	-192.274203
HF Energy	-191.858438
Nuclear repulsion energy	116.708970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3003	23.09
2	A'	3077	2923	16.61
3	A'	3044	2892	33.23
4	A'	2995	2846	109.32
5	A'	1642	1560	39.24
6	A'	1572	1494	7.59
7	A'	1540	1463	17.06
8	A'	1493	1419	6.15
9	A'	1450	1378	4.58
10	A'	1405	1335	8.30
11	A'	1141	1084	15.94
12	A'	1050	998	1.39
13	A'	875	832	17.30
14	A'	680	646	5.18
15	A'	270	256	9.05
16	A"	3168	3010	24.62
17	A"	3079	2926	12.47
18	A"	1570	1492	6.18
19	A"	1325	1259	0.55
20	A"	1193	1133	0.81
21	A"	930	884	1.43
22	A"	724	688	4.42
23	A"	228	217	0.27
24	A"	132	126	2.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.462	0.448	0.000
C2	0.000	0.935	0.000
C3	-1.014	-0.196	0.000
O4	-0.711	-1.418	0.000
H5	2.151	1.303	0.000
H6	1.667	-0.167	0.885
H7	1.667	-0.167	-0.885
H8	-0.205	1.570	0.880
H9	-0.205	1.570	-0.880
H10	-2.078	0.107	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5411	2.5585	2.8643	1.0978	1.0970	1.0970	2.1934	2.1934	3.5566
C2	1.5411		1.5191	2.4587	2.1825	2.1852	2.1852	1.1038	1.1038	2.2372
C3	2.5585	1.5191		1.2598	3.5021	2.8231	2.8231	2.1322	2.1322	1.1063
O4	2.8643	2.4587	1.2598		3.9489	2.8285	2.8285	3.1560	3.1560	2.0487
H5	1.0978	2.1825	3.5021	3.9489		1.7824	1.7824	2.5293	2.5293	4.3952
H6	1.0970	2.1852	2.8231	2.8285	1.7824		1.7703	2.5531	3.1037	3.8576
H7	1.0970	2.1852	2.8231	2.8285	1.7824	1.7703		3.1037	2.5531	3.8576
H8	2.1934	1.1038	2.1322	3.1560	2.5293	2.5531	3.1037		1.7591	2.5344
H9	2.1934	1.1038	2.1322	3.1560	2.5293	3.1037	2.5531	1.7591		2.5344
H10	3.5566	2.2372	1.1063	2.0487	4.3952	3.8576	3.8576	2.5344	2.5344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.449	C1	C2	H8	110.971
C1	C2	H9	110.971	C2	C1	H5	110.471
C2	C1	H6	110.734	C2	C1	H7	110.734
C2	C3	O4	124.178	C2	C3	H10	115.999
C3	C2	H8	107.711	C3	C2	H9	107.711
O4	C3	H10	119.823	H5	C1	H6	108.611
H5	C1	H7	108.611	H6	C1	H7	107.592
H8	C2	H9	105.652

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: MP2=FULL/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)