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	hartrees
Energy at 0K	-193.081956
Energy at 298.15K	-193.088303
HF Energy	-192.814929
Nuclear repulsion energy	118.704672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3011	17.92
2	A'	3070	2945	16.90
3	A'	3032	2909	25.59
4	A'	2913	2795	123.35
5	A'	1780	1708	149.59
6	A'	1517	1455	7.05
7	A'	1463	1404	15.34
8	A'	1434	1376	14.00
9	A'	1418	1360	2.16
10	A'	1379	1323	9.35
11	A'	1123	1077	13.15
12	A'	1013	971	1.02
13	A'	862	827	21.77
14	A'	673	646	6.04
15	A'	255	245	8.40
16	A"	3140	3012	18.55
17	A"	3055	2931	7.66
18	A"	1511	1449	7.06
19	A"	1295	1243	0.32
20	A"	1157	1110	0.56
21	A"	911	874	1.26
22	A"	673	646	3.08
23	A"	227	218	0.60
24	A"	138	132	2.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.451	0.461	0.000
C2	0.000	0.909	0.000
C3	-0.995	-0.216	0.000
O4	-0.709	-1.390	0.000
H5	2.116	1.321	0.000
H6	1.669	-0.144	0.876
H7	1.669	-0.144	-0.876
H8	-0.231	1.534	0.867
H9	-0.231	1.534	-0.867
H10	-2.055	0.099	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5182	2.5377	2.8450	1.0876	1.0873	1.0873	2.1754	2.1754	3.5244
C2	1.5182		1.5014	2.4057	2.1562	2.1594	2.1594	1.0942	1.0942	2.2086
C3	2.5377	1.5014		1.2084	3.4703	2.8055	2.8055	2.0976	2.0976	1.1057
O4	2.8450	2.4057	1.2084		3.9163	2.8245	2.8245	3.0878	3.0878	2.0068
H5	1.0876	2.1562	3.4703	3.9163		1.7653	1.7653	2.5114	2.5114	4.3467
H6	1.0873	2.1594	2.8055	2.8245	1.7653		1.7523	2.5357	3.0772	3.8336
H7	1.0873	2.1594	2.8055	2.8245	1.7653	1.7523		3.0772	2.5357	3.8336
H8	2.1754	1.0942	2.0976	3.0878	2.5114	2.5357	3.0772		1.7345	2.4779
H9	2.1754	1.0942	2.0976	3.0878	2.5114	3.0772	2.5357	1.7345		2.4779
H10	3.5244	2.2086	1.1057	2.0068	4.3467	3.8336	3.8336	2.4779	2.4779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.363	C1	C2	H8	111.731
C1	C2	H9	111.731	C2	C1	H5	110.592
C2	C1	H6	110.864	C2	C1	H7	110.864
C2	C3	O4	124.836	C2	C3	H10	114.961
C3	C2	H8	106.773	C3	C2	H9	106.773
O4	C3	H10	120.203	H5	C1	H6	108.518
H5	C1	H7	108.518	H6	C1	H7	107.379
H8	C2	H9	104.859

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)