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	hartrees
Energy at 0K	-192.820724
Energy at 298.15K	-192.827068
HF Energy	-192.020522
Nuclear repulsion energy	118.466561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3128	3087
2	A'	3050	3010
3	A'	3018	2979
4	A'	2915	2877
5	A'	1786	1762
6	A'	1510	1491
7	A'	1463	1444
8	A'	1428	1409
9	A'	1410	1392
10	A'	1374	1356
11	A'	1118	1103
12	A'	1004	991
13	A'	864	853
14	A'	666	657
15	A'	257	254
16	A"	3129	3088
17	A"	3050	3010
18	A"	1503	1484
19	A"	1283	1266
20	A"	1145	1130
21	A"	897	886
22	A"	671	662
23	A"	235	232
24	A"	139	137

Atom	x (Å)	y (Å)	z (Å)
C1	1.450	0.449	0.000
C2	0.000	0.919	0.000
C3	-1.000	-0.213	0.000
O4	-0.704	-1.386	0.000
H5	2.130	1.302	0.000
H6	1.658	-0.163	0.880
H7	1.658	-0.163	-0.880
H8	-0.224	1.546	0.873
H9	-0.224	1.546	-0.873
H10	-2.065	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5242	2.5372	2.8297	1.0913	1.0912	1.0912	2.1838	2.1838	3.5330
C2	1.5242		1.5098	2.4104	2.1645	2.1660	2.1660	1.0977	1.0977	2.2236
C3	2.5372	1.5098		1.2105	3.4771	2.7997	2.7997	2.1106	2.1106	1.1092
O4	2.8297	2.4104	1.2105		3.9065	2.8017	2.8017	3.0968	3.0968	2.0118
H5	1.0913	2.1645	3.4771	3.9065		1.7725	1.7725	2.5231	2.5231	4.3658
H6	1.0912	2.1660	2.7997	2.8017	1.7725		1.7593	2.5421	3.0875	3.8343
H7	1.0912	2.1660	2.7997	2.8017	1.7725	1.7593		3.0875	2.5421	3.8343
H8	2.1838	1.0977	2.1106	3.0968	2.5231	2.5421	3.0875		1.7451	2.5012
H9	2.1838	1.0977	2.1106	3.0968	2.5231	3.0875	2.5421	1.7451		2.5012
H10	3.5330	2.2236	1.1092	2.0118	4.3658	3.8343	3.8343	2.5012	2.5012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.494	C1	C2	H8	111.760
C1	C2	H9	111.760	C2	C1	H5	110.607
C2	C1	H6	110.735	C2	C1	H7	110.735
C2	C3	O4	124.406	C2	C3	H10	115.367
C3	C2	H8	107.023	C3	C2	H9	107.023
O4	C3	H10	120.228	H5	C1	H6	108.613
H5	C1	H7	108.613	H6	C1	H7	107.442
H8	C2	H9	105.286

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)