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	hartrees
Energy at 0K	-192.549984
Energy at 298.15K	-192.556382
HF Energy	-191.950015
Nuclear repulsion energy	118.231990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	2986	21.19
2	A'	3087	2915	15.62
3	A'	3053	2883	24.24
4	A'	2968	2802	114.21
5	A'	1842	1739	103.29
6	A'	1550	1463	8.42
7	A'	1519	1435	9.26
8	A'	1476	1394	9.14
9	A'	1453	1372	4.05
10	A'	1419	1340	8.00
11	A'	1147	1083	14.45
12	A'	1034	976	0.99
13	A'	890	841	16.61
14	A'	684	646	7.43
15	A'	270	255	9.12
16	A"	3169	2993	20.98
17	A"	3085	2913	11.83
18	A"	1546	1460	5.97
19	A"	1315	1242	0.34
20	A"	1183	1117	0.24
21	A"	923	872	1.92
22	A"	702	663	2.80
23	A"	240	227	0.30
24	A"	139	131	2.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.456	0.449	0.000
C2	0.000	0.916	0.000
C3	-1.007	-0.208	0.000
O4	-0.709	-1.390	0.000
H5	2.141	1.305	0.000
H6	1.675	-0.161	0.881
H7	1.675	-0.161	-0.881
H8	-0.215	1.555	0.871
H9	-0.215	1.555	-0.871
H10	-2.076	0.088	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5287	2.5495	2.8410	1.0962	1.0939	1.0939	2.1849	2.1849	3.5506
C2	1.5287		1.5094	2.4124	2.1758	2.1774	2.1774	1.1017	1.1017	2.2352
C3	2.5495	1.5094		1.2187	3.4930	2.8238	2.8238	2.1201	2.1201	1.1095
O4	2.8410	2.4124	1.2187		3.9227	2.8236	2.8236	3.1104	3.1104	2.0136
H5	1.0962	2.1758	3.4930	3.9227		1.7727	1.7727	2.5243	2.5243	4.3892
H6	1.0939	2.1774	2.8238	2.8236	1.7727		1.7621	2.5529	3.0963	3.8616
H7	1.0939	2.1774	2.8238	2.8236	1.7727	1.7621		3.0963	2.5529	3.8616
H8	2.1849	1.1017	2.1201	3.1104	2.5243	2.5529	3.0963		1.7422	2.5244
H9	2.1849	1.1017	2.1201	3.1104	2.5243	3.0963	2.5529	1.7422		2.5244
H10	3.5506	2.2352	1.1095	2.0136	4.3892	3.8616	3.8616	2.5244	2.5244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.101	C1	C2	H8	111.298
C1	C2	H9	111.298	C2	C1	H5	110.898
C2	C1	H6	111.163	C2	C1	H7	111.163
C2	C3	O4	123.980	C2	C3	H10	116.354
C3	C2	H8	107.546	C3	C2	H9	107.546
O4	C3	H10	119.666	H5	C1	H6	108.081
H5	C1	H7	108.081	H6	C1	H7	107.303
H8	C2	H9	104.509

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD/6-31G*

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: CCSD/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)