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	hartrees
Energy at 0K	-192.671434
Energy at 298.15K	-192.677723
HF Energy	-191.975003
Nuclear repulsion energy	117.232742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3156	3083
2	A'	3074	3003
3	A'	3036	2966
4	A'	2917	2849
5	A'	1760	1719
6	A'	1544	1509
7	A'	1508	1474
8	A'	1464	1430
9	A'	1430	1397
10	A'	1400	1368
11	A'	1138	1112
12	A'	1023	999
13	A'	879	859
14	A'	674	658
15	A'	265	259
16	A"	3161	3088
17	A"	3072	3001
18	A"	1542	1506
19	A"	1305	1275
20	A"	1169	1142
21	A"	912	891
22	A"	693	677
23	A"	238	232
24	A"	136	133

Atom	x (Å)	y (Å)	z (Å)
C1	1.461	0.457	0.000
C2	0.000	0.927	0.000
C3	-1.007	-0.213	0.000
O4	-0.709	-1.406	0.000
H5	2.146	1.323	0.000
H6	1.673	-0.159	0.890
H7	1.673	-0.159	-0.890
H8	-0.229	1.559	0.883
H9	-0.229	1.559	-0.883
H10	-2.084	0.099	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5346	2.5573	2.8601	1.1038	1.1035	1.1035	2.2023	2.2023	3.5636
C2	1.5346		1.5204	2.4379	2.1820	2.1840	2.1840	1.1096	1.1096	2.2426
C3	2.5573	1.5204		1.2301	3.5068	2.8242	2.8242	2.1261	2.1261	1.1217
O4	2.8601	2.4379	1.2301		3.9492	2.8317	2.8317	3.1301	3.1301	2.0392
H5	1.1038	2.1820	3.5068	3.9492		1.7928	1.7928	2.5448	2.5448	4.4036
H6	1.1035	2.1840	2.8242	2.8317	1.7928		1.7809	2.5630	3.1166	3.8698
H7	1.1035	2.1840	2.8242	2.8317	1.7928	1.7809		3.1166	2.5630	3.8698
H8	2.2023	1.1096	2.1261	3.1301	2.5448	2.5630	3.1166		1.7655	2.5198
H9	2.2023	1.1096	2.1261	3.1301	2.5448	3.1166	2.5630	1.7655		2.5198
H10	3.5636	2.2426	1.1217	2.0392	4.4036	3.8698	3.8698	2.5198	2.5198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.669	C1	C2	H8	111.781
C1	C2	H9	111.781	C2	C1	H5	110.523
C2	C1	H6	110.694	C2	C1	H7	110.694
C2	C3	O4	124.497	C2	C3	H10	115.335
C3	C2	H8	106.842	C3	C2	H9	106.842
O4	C3	H10	120.168	H5	C1	H6	108.624
H5	C1	H7	108.624	H6	C1	H7	107.593
H8	C2	H9	105.413

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP4/aug-cc-pVDZ

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: MP4/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)