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	hartrees
Energy at 0K	-192.617852
Energy at 298.15K	-192.624197
HF Energy	-191.976346
Nuclear repulsion energy	117.833074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3082	16.67
2	A'	3085	2990	16.44
3	A'	3056	2962	24.49
4	A'	2959	2868	117.79
5	A'	1740	1687	114.09
6	A'	1491	1445	6.66
7	A'	1444	1399	12.71
8	A'	1412	1368	12.98
9	A'	1395	1352	2.45
10	A'	1362	1320	6.62
11	A'	1122	1087	10.24
12	A'	1004	973	1.01
13	A'	879	852	19.82
14	A'	663	643	5.93
15	A'	254	246	8.17
16	A"	3181	3083	17.33
17	A"	3101	3006	7.56
18	A"	1487	1441	6.76
19	A"	1275	1236	0.50
20	A"	1135	1100	0.90
21	A"	893	865	0.75
22	A"	667	646	2.76
23	A"	237	230	0.43
24	A"	140	136	2.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.453	0.454	0.000
C2	0.000	0.921	0.000
C3	-1.002	-0.210	0.000
O4	-0.705	-1.398	0.000
H5	2.136	1.315	0.000
H6	1.664	-0.160	0.886
H7	1.664	-0.160	-0.886
H8	-0.230	1.551	0.878
H9	-0.230	1.551	-0.878
H10	-2.075	0.099	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5262	2.5430	2.8437	1.0991	1.0988	1.0988	2.1924	2.1924	3.5457
C2	1.5262		1.5104	2.4238	2.1721	2.1732	2.1732	1.1051	1.1051	2.2316
C3	2.5430	1.5104		1.2253	3.4886	2.8095	2.8095	2.1135	2.1135	1.1163
O4	2.8437	2.4238	1.2253		3.9284	2.8156	2.8156	3.1137	3.1137	2.0294
H5	1.0991	2.1721	3.4886	3.9284		1.7849	1.7849	2.5344	2.5344	4.3829
H6	1.0988	2.1732	2.8095	2.8156	1.7849		1.7726	2.5525	3.1029	3.8509
H7	1.0988	2.1732	2.8095	2.8156	1.7849	1.7726		3.1029	2.5525	3.8509
H8	2.1924	1.1051	2.1135	3.1137	2.5344	2.5525	3.1029		1.7563	2.5068
H9	2.1924	1.1051	2.1135	3.1137	2.5344	3.1029	2.5525	1.7563		2.5068
H10	3.5457	2.2316	1.1163	2.0294	4.3829	3.8509	3.8509	2.5068	2.5068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.742	C1	C2	H8	111.862
C1	C2	H9	111.862	C2	C1	H5	110.602
C2	C1	H6	110.708	C2	C1	H7	110.708
C2	C3	O4	124.415	C2	C3	H10	115.520
C3	C2	H8	106.795	C3	C2	H9	106.795
O4	C3	H10	120.065	H5	C1	H6	108.603
H5	C1	H7	108.603	H6	C1	H7	107.524
H8	C2	H9	105.242

All results from a given calculation for CH₃CH₂CHO (Propanal)

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

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)