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	hartrees
Energy at 0K	-192.638958
Energy at 298.15K	-192.645322
HF Energy	-191.978245
Nuclear repulsion energy	117.895389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	?_a	671	671	2.33
2	?_a	671	671	8.48
3	A'	3155	3155	21.55
4	A'	3072	3072	16.49
5	A'	3048	3048	30.28
6	A'	2970	2970	100.30
7	A'	1842	1842	142.82
8	A'	1493	1493	7.42
9	A'	1453	1453	9.56
10	A'	1428	1428	13.70
11	A'	1409	1409	3.75
12	A'	1375	1375	4.56
13	A'	1123	1123	11.53
14	A'	1006	1006	0.78
15	A'	877	877	17.89
16	A'	256	256	8.49
17	A"	3155	3155	22.62
18	A"	3083	3083	10.10
19	A"	1488	1488	5.88
20	A"	1281	1281	0.47
21	A"	1150	1150	0.73
22	A"	899	899	0.74
23	A"	233	233	0.61
24	A"	143	143	3.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.459	0.453	0.000
C2	0.000	0.920	0.000
C3	-1.004	-0.216	0.000
O4	-0.710	-1.392	0.000
H5	2.140	1.317	0.000
H6	1.671	-0.162	0.887
H7	1.671	-0.162	-0.887
H8	-0.227	1.551	0.879
H9	-0.227	1.551	-0.879
H10	-2.076	0.093	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5319	2.5526	2.8474	1.1003	1.1002	1.1002	2.1960	2.1960	3.5533
C2	1.5319		1.5159	2.4181	2.1768	2.1796	2.1796	1.1059	1.1059	2.2345
C3	2.5526	1.5159		1.2124	3.4984	2.8197	2.8197	2.1205	2.1205	1.1152
O4	2.8474	2.4181	1.2124		3.9321	2.8235	2.8235	3.1086	3.1086	2.0177
H5	1.1003	2.1768	3.4984	3.9321		1.7871	1.7871	2.5365	2.5365	4.3903
H6	1.1002	2.1796	2.8197	2.8235	1.7871		1.7748	2.5569	3.1080	3.8595
H7	1.1002	2.1796	2.8197	2.8235	1.7871	1.7748		3.1080	2.5569	3.8595
H8	2.1960	1.1059	2.1205	3.1086	2.5365	2.5569	3.1080		1.7588	2.5128
H9	2.1960	1.1059	2.1205	3.1086	2.5365	3.1080	2.5569	1.7588		2.5128
H10	3.5533	2.2345	1.1152	2.0177	4.3903	3.8595	3.8595	2.5128	2.5128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.758	C1	C2	H8	111.697
C1	C2	H9	111.697	C2	C1	H5	110.514
C2	C1	H6	110.741	C2	C1	H7	110.741
C2	C3	O4	124.446	C2	C3	H10	115.417
C3	C2	H8	106.915	C3	C2	H9	106.915
O4	C3	H10	120.137	H5	C1	H6	108.614
H5	C1	H7	108.614	H6	C1	H7	107.524
H8	C2	H9	105.346

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP3/daug-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: MP3/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)