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	hartrees
Energy at 0K	-192.598963
Energy at 298.15K	-192.605367
HF Energy	-191.960219
Nuclear repulsion energy	118.433023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	2991	23.27
2	A'	3125	2914	16.37
3	A'	3095	2886	25.58
4	A'	3003	2801	118.83
5	A'	1846	1721	104.21
6	A'	1558	1453	5.98
7	A'	1522	1419	7.61
8	A'	1480	1380	6.98
9	A'	1459	1361	5.70
10	A'	1422	1326	6.08
11	A'	1150	1072	13.73
12	A'	1033	963	0.98
13	A'	890	830	16.37
14	A'	682	636	8.07
15	A'	268	250	8.81
16	A"	3213	2996	23.48
17	A"	3131	2920	13.09
18	A"	1555	1450	4.40
19	A"	1321	1232	0.43
20	A"	1185	1105	0.13
21	A"	924	862	1.64
22	A"	701	653	1.75
23	A"	241	225	0.30
24	A"	136	127	2.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	0.445	0.000
C2	0.000	0.922	0.000
C3	-1.001	-0.209	0.000
O4	-0.701	-1.389	0.000
H5	2.130	1.294	0.000
H6	1.651	-0.165	0.879
H7	1.651	-0.165	-0.879
H8	-0.217	1.549	0.871
H9	-0.217	1.549	-0.871
H10	-2.062	0.100	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5231	2.5335	2.8247	1.0896	1.0890	1.0890	2.1782	2.1782	3.5258
C2	1.5231		1.5103	2.4147	2.1626	2.1629	2.1629	1.0954	1.0954	2.2200
C3	2.5335	1.5103		1.2168	3.4732	2.7937	2.7937	2.1134	2.1134	1.1054
O4	2.8247	2.4147	1.2168		3.9007	2.7934	2.7934	3.1026	3.1026	2.0166
H5	1.0896	2.1626	3.4732	3.9007		1.7691	1.7691	2.5166	2.5166	4.3593
H6	1.0890	2.1629	2.7937	2.7934	1.7691		1.7571	2.5350	3.0803	3.8247
H7	1.0890	2.1629	2.7937	2.7934	1.7691	1.7571		3.0803	2.5350	3.8247
H8	2.1782	1.0954	2.1134	3.1026	2.5166	2.5350	3.0803		1.7426	2.5033
H9	2.1782	1.0954	2.1134	3.1026	2.5166	3.0803	2.5350	1.7426		2.5033
H10	3.5258	2.2200	1.1054	2.0166	4.3593	3.8247	3.8247	2.5033	2.5033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.275	C1	C2	H8	111.535
C1	C2	H9	111.535	C2	C1	H5	110.636
C2	C1	H6	110.693	C2	C1	H7	110.693
C2	C3	O4	124.260	C2	C3	H10	115.276
C3	C2	H8	107.334	C3	C2	H9	107.334
O4	C3	H10	120.464	H5	C1	H6	108.585
H5	C1	H7	108.585	H6	C1	H7	107.554
H8	C2	H9	105.392

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)