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	hartrees
Energy at 0K	-192.914366
Energy at 298.15K	-192.920728
HF Energy	-192.020794
Nuclear repulsion energy	118.694655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3137	3137
2	A'	3059	3059
3	A'	3027	3027
4	A'	2921	2921
5	A'	1790	1790
6	A'	1513	1513
7	A'	1465	1465
8	A'	1431	1431
9	A'	1413	1413
10	A'	1378	1378
11	A'	1122	1122
12	A'	1008	1008
13	A'	870	870
14	A'	668	668
15	A'	258	258
16	A"	3138	3138
17	A"	3058	3058
18	A"	1507	1507
19	A"	1285	1285
20	A"	1148	1148
21	A"	901	901
22	A"	673	673
23	A"	238	238
24	A"	142	142

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	0.448	0.000
C2	0.000	0.917	0.000
C3	-0.997	-0.212	0.000
O4	-0.702	-1.384	0.000
H5	2.127	1.299	0.000
H6	1.654	-0.163	0.878
H7	1.654	-0.163	-0.878
H8	-0.225	1.543	0.871
H9	-0.225	1.543	-0.871
H10	-2.061	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5201	2.5304	2.8234	1.0898	1.0897	1.0897	2.1794	2.1794	3.5250
C2	1.5201		1.5057	2.4058	2.1607	2.1617	2.1617	1.0963	1.0963	2.2188
C3	2.5304	1.5057		1.2092	3.4697	2.7932	2.7932	2.1061	2.1061	1.1078
O4	2.8234	2.4058	1.2092		3.8990	2.7957	2.7957	3.0917	3.0917	2.0094
H5	1.0898	2.1607	3.4697	3.8990		1.7696	1.7696	2.5192	2.5192	4.3573
H6	1.0897	2.1617	2.7932	2.7957	1.7696		1.7564	2.5379	3.0823	3.8266
H7	1.0897	2.1617	2.7932	2.7957	1.7696	1.7564		3.0823	2.5379	3.8266
H8	2.1794	1.0963	2.1061	3.0917	2.5192	2.5379	3.0823		1.7420	2.4956
H9	2.1794	1.0963	2.1061	3.0917	2.5192	3.0823	2.5379	1.7420		2.4956
H10	3.5250	2.2188	1.1078	2.0094	4.3573	3.8266	3.8266	2.4956	2.4956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.496	C1	C2	H8	111.788
C1	C2	H9	111.788	C2	C1	H5	110.678
C2	C1	H6	110.765	C2	C1	H7	110.765
C2	C3	O4	124.428	C2	C3	H10	115.354
C3	C2	H8	107.023	C3	C2	H9	107.023
O4	C3	H10	120.218	H5	C1	H6	108.567
H5	C1	H7	108.567	H6	C1	H7	107.395
H8	C2	H9	105.220

All results from a given calculation for CH₃CH₂CHO (Propanal)

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

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)