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	hartrees
Energy at 0K	-192.742658
Energy at 298.15K	-192.749086
HF Energy	-192.002558
Nuclear repulsion energy	118.686781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3182	21.43
2	A'	3102	3102	15.23
3	A'	3080	3080	25.66
4	A'	2976	2976	120.83
5	A'	1892	1892	126.14
6	A'	1526	1526	8.20
7	A'	1489	1489	8.52
8	A'	1459	1459	14.17
9	A'	1445	1445	3.90
10	A'	1402	1402	7.89
11	A'	1142	1142	13.83
12	A'	1025	1025	0.82
13	A'	884	884	18.15
14	A'	686	686	8.87
15	A'	266	266	8.33
16	A"	3184	3184	23.34
17	A"	3114	3114	11.07
18	A"	1522	1522	6.41
19	A"	1306	1306	0.47
20	A"	1174	1174	0.49
21	A"	922	922	1.27
22	A"	691	691	2.15
23	A"	248	248	0.40
24	A"	143	143	2.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.450	0.445	0.000
C2	0.000	0.918	0.000
C3	-1.000	-0.216	0.000
O4	-0.705	-1.379	0.000
H5	2.134	1.298	0.000
H6	1.655	-0.167	0.880
H7	1.655	-0.167	-0.880
H8	-0.220	1.544	0.874
H9	-0.220	1.544	-0.874
H10	-2.065	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5253	2.5381	2.8233	1.0925	1.0920	1.0920	2.1821	2.1821	3.5323
C2	1.5253		1.5120	2.4025	2.1671	2.1660	2.1660	1.0976	1.0976	2.2225
C3	2.5381	1.5120		1.2000	3.4802	2.7976	2.7976	2.1143	2.1143	1.1091
O4	2.8233	2.4025	1.2000		3.9012	2.7945	2.7945	3.0892	3.0892	2.0059
H5	1.0925	2.1671	3.4802	3.9012		1.7751	1.7751	2.5229	2.5229	4.3670
H6	1.0920	2.1660	2.7976	2.7945	1.7751		1.7609	2.5386	3.0860	3.8313
H7	1.0920	2.1660	2.7976	2.7945	1.7751	1.7609		3.0860	2.5386	3.8313
H8	2.1821	1.0976	2.1143	3.0892	2.5229	2.5386	3.0860		1.7484	2.5031
H9	2.1821	1.0976	2.1143	3.0892	2.5229	3.0860	2.5386	1.7484		2.5031
H10	3.5323	2.2225	1.1091	2.0059	4.3670	3.8313	3.8313	2.5031	2.5031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.365	C1	C2	H8	111.558
C1	C2	H9	111.558	C2	C1	H5	110.671
C2	C1	H6	110.608	C2	C1	H7	110.608
C2	C3	O4	124.321	C2	C3	H10	115.112
C3	C2	H8	107.166	C3	C2	H9	107.166
O4	C3	H10	120.567	H5	C1	H6	108.699
H5	C1	H7	108.699	H6	C1	H7	107.466
H8	C2	H9	105.586

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP3=FULL/6-311G**

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=FULL/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)