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	hartrees
Energy at 0K	-192.732253
Energy at 298.15K	-192.738601
HF Energy	-191.972715
Nuclear repulsion energy	118.417793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3169	3169
2	A'	3088	3088
3	A'	3058	3058
4	A'	2939	2939
5	A'	1805	1805
6	A'	1520	1520
7	A'	1479	1479
8	A'	1440	1440
9	A'	1424	1424
10	A'	1378	1378
11	A'	1123	1123
12	A'	1008	1008
13	A'	870	870
14	A'	668	668
15	A'	258	258
16	A"	3173	3173
17	A"	3093	3093
18	A"	1516	1516
19	A"	1290	1290
20	A"	1154	1154
21	A"	903	903
22	A"	678	678
23	A"	235	235
24	A"	139	139

Atom	x (Å)	y (Å)	z (Å)
C1	1.448	0.438	0.000
C2	0.000	0.925	0.000
C3	-1.001	-0.209	0.000
O4	-0.701	-1.383	0.000
H5	2.141	1.283	0.000
H6	1.647	-0.177	0.880
H7	1.647	-0.177	-0.880
H8	-0.218	1.554	0.873
H9	-0.218	1.554	-0.873
H10	-2.067	0.102	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5272	2.5330	2.8168	1.0926	1.0923	1.0923	2.1871	2.1871	3.5306
C2	1.5272		1.5130	2.4123	2.1703	2.1684	2.1684	1.0984	1.0984	2.2247
C3	2.5330	1.5130		1.2116	3.4782	2.7909	2.7909	2.1181	2.1181	1.1104
O4	2.8168	2.4123	1.2116		3.8966	2.7828	2.7828	3.1023	3.1023	2.0180
H5	1.0926	2.1703	3.4782	3.8966		1.7747	1.7747	2.5299	2.5299	4.3700
H6	1.0923	2.1684	2.7909	2.7828	1.7747		1.7606	2.5448	3.0906	3.8272
H7	1.0923	2.1684	2.7909	2.7828	1.7747	1.7606		3.0906	2.5448	3.8272
H8	2.1871	1.0984	2.1181	3.1023	2.5299	2.5448	3.0906		1.7470	2.5077
H9	2.1871	1.0984	2.1181	3.1023	2.5299	3.0906	2.5448	1.7470		2.5077
H10	3.5306	2.2247	1.1104	2.0180	4.3700	3.8272	3.8272	2.5077	2.5077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.850	C1	C2	H8	111.772
C1	C2	H9	111.772	C2	C1	H5	110.781
C2	C1	H6	110.646	C2	C1	H7	110.646
C2	C3	O4	124.226	C2	C3	H10	115.129
C3	C2	H8	107.336	C3	C2	H9	107.336
O4	C3	H10	120.644	H5	C1	H6	108.635
H5	C1	H7	108.635	H6	C1	H7	107.398
H8	C2	H9	105.350

All results from a given calculation for CH₃CH₂CHO (Propanal)

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

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)