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	hartrees
Energy at 0K	-192.668998
Energy at 298.15K	-192.675377
HF Energy	-191.972742
Nuclear repulsion energy	118.718181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3039	10.92
2	A'	3122	2949	11.58
3	A'	3093	2921	13.84
4	A'	2966	2802	113.40
5	A'	1793	1693	88.89
6	A'	1528	1443	7.06
7	A'	1480	1398	12.21
8	A'	1443	1363	11.51
9	A'	1426	1347	1.77
10	A'	1380	1303	8.80
11	A'	1131	1068	13.59
12	A'	1016	959	0.80
13	A'	883	834	19.30
14	A'	673	636	5.60
15	A'	261	246	8.10
16	A"	3220	3042	9.90
17	A"	3138	2963	4.71
18	A"	1524	1440	6.22
19	A"	1296	1224	0.15
20	A"	1158	1094	0.27
21	A"	909	858	2.02
22	A"	679	641	3.25
23	A"	242	228	0.37
24	A"	143	135	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	0.435	0.000
C2	0.000	0.917	0.000
C3	-1.004	-0.202	0.000
O4	-0.701	-1.379	0.000
H5	2.139	1.276	0.000
H6	1.654	-0.176	0.876
H7	1.654	-0.176	-0.876
H8	-0.212	1.554	0.867
H9	-0.212	1.554	-0.867
H10	-2.069	0.099	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5242	2.5308	2.8103	1.0901	1.0884	1.0884	2.1801	2.1801	3.5305
C2	1.5242		1.5029	2.4006	2.1690	2.1678	2.1678	1.0961	1.0961	2.2244
C3	2.5308	1.5029		1.2156	3.4727	2.7985	2.7985	2.1116	2.1116	1.1067
O4	2.8103	2.4006	1.2156		3.8877	2.7857	2.7857	3.0969	3.0969	2.0139
H5	1.0901	2.1690	3.4727	3.8877		1.7642	1.7642	2.5214	2.5214	4.3692
H6	1.0884	2.1678	2.7985	2.7857	1.7642		1.7528	2.5449	3.0845	3.8343
H7	1.0884	2.1678	2.7985	2.7857	1.7642	1.7528		3.0845	2.5449	3.8343
H8	2.1801	1.0961	2.1116	3.0969	2.5214	2.5449	3.0845		1.7330	2.5125
H9	2.1801	1.0961	2.1116	3.0969	2.5214	3.0845	2.5449	1.7330		2.5125
H10	3.5305	2.2244	1.1067	2.0139	4.3692	3.8343	3.8343	2.5125	2.5125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.446	C1	C2	H8	111.568
C1	C2	H9	111.568	C2	C1	H5	111.040
C2	C1	H6	111.042	C2	C1	H7	111.042
C2	C3	O4	123.686	C2	C3	H10	116.120
C3	C2	H8	107.644	C3	C2	H9	107.644
O4	C3	H10	120.194	H5	C1	H6	108.154
H5	C1	H7	108.154	H6	C1	H7	107.259
H8	C2	H9	104.472

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)