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	hartrees
Energy at 0K	-192.650525
Energy at 298.15K	-192.656867
HF Energy	-191.977310
Nuclear repulsion energy	117.593059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3128	23.53
2	A'	3048	3048	17.08
3	A'	3024	3024	31.62
4	A'	2935	2935	113.09
5	A'	1780	1780	139.56
6	A'	1490	1490	6.36
7	A'	1450	1450	9.04
8	A'	1418	1418	11.69
9	A'	1401	1401	3.50
10	A'	1371	1371	4.39
11	A'	1119	1119	10.74
12	A'	1002	1002	1.13
13	A'	870	870	17.78
14	A'	663	663	7.46
15	A'	254	254	8.21
16	A"	3129	3129	24.73
17	A"	3059	3059	11.10
18	A"	1485	1485	5.43
19	A"	1276	1276	0.44
20	A"	1143	1143	0.60
21	A"	894	894	0.82
22	A"	670	670	1.91
23	A"	231	231	0.52
24	A"	140	140	3.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.460	0.457	0.000
C2	0.000	0.922	0.000
C3	-1.005	-0.215	0.000
O4	-0.710	-1.399	0.000
H5	2.141	1.324	0.000
H6	1.674	-0.158	0.889
H7	1.674	-0.158	-0.889
H8	-0.229	1.553	0.881
H9	-0.229	1.553	-0.881
H10	-2.079	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5323	2.5552	2.8557	1.1021	1.1018	1.1018	2.1976	2.1976	3.5570
C2	1.5323		1.5181	2.4277	2.1782	2.1816	2.1816	1.1075	1.1075	2.2368
C3	2.5552	1.5181		1.2199	3.5023	2.8234	2.8234	2.1230	2.1230	1.1178
O4	2.8557	2.4277	1.2199		3.9424	2.8311	2.8311	3.1184	3.1184	2.0270
H5	1.1021	2.1782	3.5023	3.9424		1.7897	1.7897	2.5385	2.5385	4.3944
H6	1.1018	2.1816	2.8234	2.8311	1.7897		1.7777	2.5589	3.1114	3.8648
H7	1.1018	2.1816	2.8234	2.8311	1.7897	1.7777		3.1114	2.5589	3.8648
H8	2.1976	1.1075	2.1230	3.1184	2.5385	2.5589	3.1114		1.7622	2.5142
H9	2.1976	1.1075	2.1230	3.1184	2.5385	3.1114	2.5589	1.7622		2.5142
H10	3.5570	2.2368	1.1178	2.0270	4.3944	3.8648	3.8648	2.5142	2.5142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.783	C1	C2	H8	111.696
C1	C2	H9	111.696	C2	C1	H5	110.480
C2	C1	H6	110.766	C2	C1	H7	110.766
C2	C3	O4	124.550	C2	C3	H10	115.269
C3	C2	H8	106.869	C3	C2	H9	106.869
O4	C3	H10	120.181	H5	C1	H6	108.594
H5	C1	H7	108.594	H6	C1	H7	107.550
H8	C2	H9	105.417

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: QCISD/daug-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: QCISD/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)