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	hartrees
Energy at 0K	-192.632071
Energy at 298.15K	-192.638459
HF Energy	-191.992467
Nuclear repulsion energy	118.209245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2996	24.36
2	A'	3055	2925	16.98
3	A'	3029	2900	29.42
4	A'	2923	2799	132.30
5	A'	1820	1742	121.19
6	A'	1530	1465	10.20
7	A'	1498	1434	11.69
8	A'	1458	1396	11.85
9	A'	1432	1371	4.29
10	A'	1399	1339	10.91
11	A'	1135	1087	14.00
12	A'	1019	975	1.20
13	A'	873	836	17.95
14	A'	680	651	6.94
15	A'	265	254	8.50
16	A"	3135	3001	25.98
17	A"	3061	2930	12.91
18	A"	1526	1461	8.17
19	A"	1304	1249	0.32
20	A"	1168	1118	0.52
21	A"	914	875	1.46
22	A"	687	658	3.20
23	A"	240	230	0.40
24	A"	142	136	2.74

Atom	x (Å)	y (Å)	z (Å)
C1	1.453	0.451	0.000
C2	0.000	0.921	0.000
C3	-1.002	-0.216	0.000
O4	-0.707	-1.389	0.000
H5	2.137	1.307	0.000
H6	1.664	-0.162	0.882
H7	1.664	-0.162	-0.882
H8	-0.221	1.552	0.875
H9	-0.221	1.552	-0.875
H10	-2.072	0.091	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5266	2.5434	2.8373	1.0955	1.0946	1.0946	2.1855	2.1855	3.5428
C2	1.5266		1.5152	2.4157	2.1712	2.1724	2.1724	1.1011	1.1011	2.2319
C3	2.5434	1.5152		1.2097	3.4883	2.8088	2.8088	2.1214	2.1214	1.1132
O4	2.8373	2.4157	1.2097		3.9185	2.8121	2.8121	3.1065	3.1065	2.0134
H5	1.0955	2.1712	3.4883	3.9185		1.7769	1.7769	2.5263	2.5263	4.3806
H6	1.0946	2.1724	2.8088	2.8121	1.7769		1.7639	2.5473	3.0945	3.8473
H7	1.0946	2.1724	2.8088	2.8121	1.7769	1.7639		3.0945	2.5473	3.8473
H8	2.1855	1.1011	2.1214	3.1065	2.5263	2.5473	3.0945		1.7500	2.5152
H9	2.1855	1.1011	2.1214	3.1065	2.5263	3.0945	2.5473	1.7500		2.5152
H10	3.5428	2.2319	1.1132	2.0134	4.3806	3.8473	3.8473	2.5152	2.5152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.474	C1	C2	H8	111.529
C1	C2	H9	111.529	C2	C1	H5	110.723
C2	C1	H6	110.874	C2	C1	H7	110.874
C2	C3	O4	124.504	C2	C3	H10	115.389
C3	C2	H8	107.297	C3	C2	H9	107.297
O4	C3	H10	120.107	H5	C1	H6	108.448
H5	C1	H7	108.448	H6	C1	H7	107.360
H8	C2	H9	105.254

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: QCISD/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)