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	hartrees
Energy at 0K	-192.604210
Energy at 298.15K	-192.610618
HF Energy	-191.966633
Nuclear repulsion energy	117.971850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3033	20.14
2	A'	3083	2950	14.84
3	A'	3060	2927	28.29
4	A'	2952	2824	126.86
5	A'	1870	1789	114.43
6	A'	1501	1436	7.34
7	A'	1466	1402	7.65
8	A'	1436	1374	10.72
9	A'	1423	1361	6.05
10	A'	1387	1327	4.27
11	A'	1131	1082	12.30
12	A'	1016	972	0.85
13	A'	884	845	17.73
14	A'	676	647	8.32
15	A'	264	253	8.06
16	A"	3173	3036	20.75
17	A"	3099	2965	12.05
18	A"	1496	1431	5.46
19	A"	1288	1232	0.38
20	A"	1157	1107	0.33
21	A"	908	869	1.48
22	A"	686	656	2.07
23	A"	248	238	0.40
24	A"	146	139	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.454	0.446	0.000
C2	0.000	0.923	0.000
C3	-1.004	-0.215	0.000
O4	-0.706	-1.387	0.000
H5	2.147	1.304	0.000
H6	1.661	-0.173	0.889
H7	1.661	-0.173	-0.889
H8	-0.222	1.558	0.881
H9	-0.222	1.558	-0.881
H10	-2.079	0.102	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5297	2.5452	2.8328	1.1033	1.1032	1.1032	2.1952	2.1952	3.5498
C2	1.5297		1.5178	2.4157	2.1810	2.1797	2.1797	1.1086	1.1086	2.2357
C3	2.5452	1.5178		1.2096	3.4987	2.8101	2.8101	2.1291	2.1291	1.1212
O4	2.8328	2.4157	1.2096		3.9223	2.8050	2.8050	3.1122	3.1122	2.0263
H5	1.1033	2.1810	3.4987	3.9223		1.7913	1.7913	2.5404	2.5404	4.3945
H6	1.1032	2.1797	2.8101	2.8050	1.7913		1.7782	2.5577	3.1106	3.8548
H7	1.1032	2.1797	2.8101	2.8050	1.7913	1.7782		3.1106	2.5577	3.8548
H8	2.1952	1.1086	2.1291	3.1122	2.5404	2.5577	3.1106		1.7625	2.5195
H9	2.1952	1.1086	2.1291	3.1122	2.5404	3.1106	2.5577	1.7625		2.5195
H10	3.5498	2.2357	1.1212	2.0263	4.3945	3.8548	3.8548	2.5195	2.5195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.267	C1	C2	H8	111.624
C1	C2	H9	111.624	C2	C1	H5	110.810
C2	C1	H6	110.720	C2	C1	H7	110.720
C2	C3	O4	124.293	C2	C3	H10	114.983
C3	C2	H8	107.291	C3	C2	H9	107.291
O4	C3	H10	120.724	H5	C1	H6	108.544
H5	C1	H7	108.544	H6	C1	H7	107.397
H8	C2	H9	105.294

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)