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	hartrees
Energy at 0K	-192.850537
Energy at 298.15K	-192.856922
HF Energy	-192.025504
Nuclear repulsion energy	119.129830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3021	12.94
2	A'	3096	2946	14.47
3	A'	3065	2916	20.28
4	A'	2957	2813	111.25
5	A'	1773	1687	117.56
6	A'	1527	1452	7.07
7	A'	1469	1398	15.29
8	A'	1437	1367	14.24
9	A'	1420	1351	1.46
10	A'	1387	1320	9.83
11	A'	1135	1080	11.36
12	A'	1019	969	0.90
13	A'	885	842	20.61
14	A'	675	642	5.86
15	A'	258	246	8.26
16	A"	3175	3021	13.13
17	A"	3098	2948	4.92
18	A"	1525	1451	7.44
19	A"	1304	1241	0.36
20	A"	1161	1105	0.82
21	A"	918	874	0.99
22	A"	672	640	3.26
23	A"	233	222	0.43
24	A"	146	139	2.95

Atom	x (Å)	y (Å)	z (Å)
C1	1.440	0.442	0.000
C2	0.000	0.908	0.000
C3	-0.998	-0.202	0.000
O4	-0.700	-1.379	0.000
H5	2.120	1.291	0.000
H6	1.653	-0.163	0.875
H7	1.653	-0.163	-0.875
H8	-0.214	1.540	0.865
H9	-0.214	1.540	-0.865
H10	-2.056	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5136	2.5221	2.8099	1.0871	1.0854	1.0854	2.1655	2.1655	3.5140
C2	1.5136		1.4925	2.3909	2.1540	2.1555	2.1555	1.0926	1.0926	2.2107
C3	2.5221	1.4925		1.2137	3.4567	2.7921	2.7921	2.0970	2.0970	1.0999
O4	2.8099	2.3909	1.2137		3.8827	2.7890	2.7890	3.0825	3.0825	2.0041
H5	1.0871	2.1540	3.4567	3.8827		1.7605	1.7605	2.5010	2.5010	4.3436
H6	1.0854	2.1555	2.7921	2.7890	1.7605		1.7502	2.5274	3.0685	3.8204
H7	1.0854	2.1555	2.7921	2.7890	1.7605	1.7502		3.0685	2.5274	3.8204
H8	2.1655	1.0926	2.0970	3.0825	2.5010	2.5274	3.0685		1.7300	2.4954
H9	2.1655	1.0926	2.0970	3.0825	2.5010	3.0685	2.5274	1.7300		2.4954
H10	3.5140	2.2107	1.0999	2.0041	4.3436	3.8204	3.8204	2.4954	2.4954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.064	C1	C2	H8	111.358
C1	C2	H9	111.358	C2	C1	H5	110.766
C2	C1	H6	110.987	C2	C1	H7	110.987
C2	C3	O4	123.810	C2	C3	H10	116.215
C3	C2	H8	107.421	C3	C2	H9	107.421
O4	C3	H10	119.976	H5	C1	H6	108.259
H5	C1	H7	108.259	H6	C1	H7	107.457
H8	C2	H9	104.685

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2=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: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)