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	hartrees
Energy at 0K	-192.552239
Energy at 298.15K	-192.558628
HF Energy	-191.949749
Nuclear repulsion energy	118.150444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3007	21.89
2	A'	3082	2935	16.05
3	A'	3049	2904	24.59
4	A'	2958	2817	120.19
5	A'	1824	1737	106.60
6	A'	1549	1475	8.12
7	A'	1518	1445	9.27
8	A'	1474	1404	8.86
9	A'	1448	1379	3.91
10	A'	1416	1349	8.16
11	A'	1146	1091	14.26
12	A'	1032	983	1.09
13	A'	888	845	17.06
14	A'	682	650	7.12
15	A'	270	257	9.12
16	A"	3165	3014	21.76
17	A"	3081	2934	12.18
18	A"	1546	1472	5.88
19	A"	1314	1251	0.32
20	A"	1181	1125	0.18
21	A"	922	878	2.05
22	A"	700	667	2.67
23	A"	239	228	0.30
24	A"	137	131	2.73

Atom	x (Å)	y (Å)	z (Å)
C1	1.456	0.450	0.000
C2	0.000	0.917	0.000
C3	-1.008	-0.209	0.000
O4	-0.709	-1.392	0.000
H5	2.141	1.306	0.000
H6	1.676	-0.160	0.881
H7	1.676	-0.160	-0.881
H8	-0.216	1.556	0.871
H9	-0.216	1.556	-0.871
H10	-2.077	0.090	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5290	2.5504	2.8434	1.0966	1.0942	1.0942	2.1856	2.1856	3.5517
C2	1.5290		1.5104	2.4155	2.1765	2.1780	2.1780	1.1020	1.1020	2.2358
C3	2.5504	1.5104		1.2208	3.4945	2.8247	2.8247	2.1212	2.1212	1.1104
O4	2.8434	2.4155	1.2208		3.9256	2.8255	2.8255	3.1137	3.1137	2.0168
H5	1.0966	2.1765	3.4945	3.9256		1.7732	1.7732	2.5254	2.5254	4.3905
H6	1.0942	2.1780	2.8247	2.8255	1.7732		1.7624	2.5539	3.0974	3.8630
H7	1.0942	2.1780	2.8247	2.8255	1.7732	1.7624		3.0974	2.5539	3.8630
H8	2.1856	1.1020	2.1212	3.1137	2.5254	2.5539	3.0974		1.7426	2.5246
H9	2.1856	1.1020	2.1212	3.1137	2.5254	3.0974	2.5539	1.7426		2.5246
H10	3.5517	2.2358	1.1104	2.0168	4.3905	3.8630	3.8630	2.5246	2.5246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.088	C1	C2	H8	111.311
C1	C2	H9	111.311	C2	C1	H5	110.915
C2	C1	H6	111.171	C2	C1	H7	111.171
C2	C3	O4	124.014	C2	C3	H10	116.262
C3	C2	H8	107.547	C3	C2	H9	107.547
O4	C3	H10	119.723	H5	C1	H6	108.072
H5	C1	H7	108.072	H6	C1	H7	107.284
H8	C2	H9	104.494

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: QCISD/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/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)