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	hartrees
Energy at 0K	-192.569317
Energy at 298.15K	-192.575673
HF Energy	-191.949127
Nuclear repulsion energy	117.982362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3144	3016
2	A'	3067	2942
3	A'	3030	2907
4	A'	2930	2811
5	A'	1796	1723
6	A'	1542	1479
7	A'	1508	1447
8	A'	1463	1404
9	A'	1437	1379
10	A'	1402	1345
11	A'	1136	1090
12	A'	1023	982
13	A'	880	844
14	A'	676	648
15	A'	267	256
16	A"	3151	3022
17	A"	3063	2939
18	A"	1539	1476
19	A"	1304	1250
20	A"	1169	1121
21	A"	911	874
22	A"	693	665
23	A"	235	225
24	A"	134	128

Atom	x (Å)	y (Å)	z (Å)
C1	1.449	0.443	0.000
C2	0.000	0.926	0.000
C3	-1.003	-0.207	0.000
O4	-0.702	-1.393	0.000
H5	2.141	1.295	0.000
H6	1.652	-0.173	0.884
H7	1.652	-0.173	-0.884
H8	-0.216	1.559	0.877
H9	-0.216	1.559	-0.877
H10	-2.074	0.100	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5272	2.5366	2.8272	1.0973	1.0964	1.0964	2.1881	2.1881	3.5394
C2	1.5272		1.5133	2.4223	2.1724	2.1719	2.1719	1.1032	1.1032	2.2324
C3	2.5366	1.5133		1.2232	3.4841	2.7984	2.7984	2.1233	2.1233	1.1139
O4	2.8272	2.4223	1.2232		3.9114	2.7942	2.7942	3.1175	3.1175	2.0274
H5	1.0973	2.1724	3.4841	3.9114		1.7815	1.7815	2.5290	2.5290	4.3808
H6	1.0964	2.1719	2.7984	2.7942	1.7815		1.7684	2.5476	3.0971	3.8388
H7	1.0964	2.1719	2.7984	2.7942	1.7815	1.7684		3.0971	2.5476	3.8388
H8	2.1881	1.1032	2.1233	3.1175	2.5290	2.5476	3.0971		1.7540	2.5200
H9	2.1881	1.1032	2.1233	3.1175	2.5290	3.0971	2.5476	1.7540		2.5200
H10	3.5394	2.2324	1.1139	2.0274	4.3808	3.8388	3.8388	2.5200	2.5200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.080	C1	C2	H8	111.567
C1	C2	H9	111.567	C2	C1	H5	110.668
C2	C1	H6	110.685	C2	C1	H7	110.685
C2	C3	O4	124.210	C2	C3	H10	115.528
C3	C2	H8	107.453	C3	C2	H9	107.453
O4	C3	H10	120.262	H5	C1	H6	108.604
H5	C1	H7	108.604	H6	C1	H7	107.500
H8	C2	H9	105.298

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: QCISD(T)/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: QCISD(T)/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)