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	hartrees
Energy at 0K	-191.282212
Energy at 298.15K	-191.288634
HF Energy	-190.874061
Nuclear repulsion energy	117.295877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3034	16.97
2	A'	3104	2964	12.63
3	A'	3079	2939	14.06
4	A'	2964	2830	132.14
5	A'	1643	1569	27.67
6	A'	1599	1527	5.42
7	A'	1556	1485	18.89
8	A'	1503	1435	7.93
9	A'	1459	1393	3.83
10	A'	1391	1328	10.98
11	A'	1132	1081	18.79
12	A'	1026	980	2.27
13	A'	848	810	18.46
14	A'	688	657	2.59
15	A'	276	263	9.28
16	A"	3182	3038	18.77
17	A"	3114	2973	6.48
18	A"	1603	1530	6.48
19	A"	1347	1286	0.34
20	A"	1200	1146	0.75
21	A"	950	907	1.54
22	A"	728	695	5.62
23	A"	239	228	0.45
24	A"	132	126	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.448	0.416	0.000
C2	0.000	0.952	0.000
C3	-1.012	-0.189	0.000
O4	-0.696	-1.399	0.000
H5	2.166	1.241	0.000
H6	1.619	-0.205	0.883
H7	1.619	-0.205	-0.883
H8	-0.191	1.579	0.882
H9	-0.191	1.579	-0.882
H10	-2.069	0.131	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5435	2.5325	2.8093	1.0938	1.0932	1.0932	2.1939	2.1939	3.5278
C2	1.5435		1.5243	2.4518	2.1856	2.1770	2.1770	1.0988	1.0988	2.2254
C3	2.5325	1.5243		1.2509	3.4846	2.7751	2.7751	2.1390	2.1390	1.1046
O4	2.8093	2.4518	1.2509		3.8941	2.7511	2.7511	3.1467	3.1467	2.0557
H5	1.0938	2.1856	3.4846	3.8941		1.7801	1.7801	2.5393	2.5393	4.3780
H6	1.0932	2.1770	2.7751	2.7511	1.7801		1.7664	2.5411	3.0939	3.8071
H7	1.0932	2.1770	2.7751	2.7511	1.7801	1.7664		3.0939	2.5411	3.8071
H8	2.1939	1.0988	2.1390	3.1467	2.5393	2.5411	3.0939		1.7638	2.5298
H9	2.1939	1.0988	2.1390	3.1467	2.5393	3.0939	2.5411	1.7638		2.5298
H10	3.5278	2.2254	1.1046	2.0557	4.3780	3.8071	3.8071	2.5298	2.5298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.277	C1	C2	H8	111.145
C1	C2	H9	111.145	C2	C1	H5	110.787
C2	C1	H6	110.139	C2	C1	H7	110.139
C2	C3	O4	123.832	C2	C3	H10	114.731
C3	C2	H8	108.170	C3	C2	H9	108.170
O4	C3	H10	121.437	H5	C1	H6	108.965
H5	C1	H7	108.965	H6	C1	H7	107.780
H8	C2	H9	106.754

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)