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	hartrees
Energy at 0K	-191.282212
Energy at 298.15K	-191.288625
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	3013	16.97
2	A'	3104	2943	12.63
3	A'	3079	2919	14.06
4	A'	2964	2810	132.14
5	A'	1643	1558	27.67
6	A'	1599	1516	5.42
7	A'	1556	1475	18.89
8	A'	1503	1425	7.93
9	A'	1459	1383	3.83
10	A'	1391	1318	10.98
11	A'	1132	1074	18.79
12	A'	1026	973	2.27
13	A'	848	804	18.46
14	A'	688	652	2.59
15	A'	276	261	9.28
16	A"	3182	3016	18.77
17	A"	3114	2952	6.48
18	A"	1603	1520	6.48
19	A"	1347	1277	0.34
20	A"	1200	1138	0.75
21	A"	950	900	1.54
22	A"	728	690	5.62
23	A"	239	226	0.45
24	A"	132	125	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)