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	hartrees
Energy at 0K	-193.040076
Energy at 298.15K
HF Energy	-192.809191
Nuclear repulsion energy	118.513492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3148	20.14
2	A'	3075	3075	17.65
3	A'	3040	3040	24.90
4	A'	2918	2918	131.89
5	A'	1782	1782	139.50
6	A'	1518	1518	8.27
7	A'	1471	1471	12.57
8	A'	1444	1444	16.45
9	A'	1430	1430	0.92
10	A'	1383	1383	9.94
11	A'	1125	1125	13.64
12	A'	1015	1015	1.17
13	A'	860	860	22.02
14	A'	678	678	5.61
15	A'	259	259	8.37
16	A"	3151	3151	21.48
17	A"	3067	3067	9.53
18	A"	1513	1513	7.43
19	A"	1294	1294	0.56
20	A"	1160	1160	0.41
21	A"	914	914	1.68
22	A"	681	681	2.50
23	A"	236	236	0.32
24	A"	137	137	2.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.453	0.461	0.000
C2	0.000	0.911	0.000
C3	-0.996	-0.217	0.000
O4	-0.710	-1.392	0.000
H5	2.120	1.322	0.000
H6	1.671	-0.145	0.877
H7	1.671	-0.145	-0.877
H8	-0.229	1.537	0.869
H9	-0.229	1.537	-0.869
H10	-2.059	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5208	2.5413	2.8486	1.0891	1.0887	1.0887	2.1778	2.1778	3.5303
C2	1.5208		1.5052	2.4107	2.1594	2.1631	2.1631	1.0955	1.0955	2.2139
C3	2.5413	1.5052		1.2099	3.4757	2.8092	2.8092	2.1025	2.1025	1.1077
O4	2.8486	2.4107	1.2099		3.9215	2.8279	2.8279	3.0934	3.0934	2.0092
H5	1.0891	2.1594	3.4757	3.9215		1.7674	1.7674	2.5144	2.5144	4.3546
H6	1.0887	2.1631	2.8092	2.8279	1.7674		1.7545	2.5383	3.0812	3.8395
H7	1.0887	2.1631	2.8092	2.8279	1.7674	1.7545		3.0812	2.5383	3.8395
H8	2.1778	1.0955	2.1025	3.0934	2.5144	2.5383	3.0812		1.7387	2.4851
H9	2.1778	1.0955	2.1025	3.0934	2.5144	3.0812	2.5383	1.7387		2.4851
H10	3.5303	2.2139	1.1077	2.0092	4.3546	3.8395	3.8395	2.4851	2.4851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.240	C1	C2	H8	111.661
C1	C2	H9	111.661	C2	C1	H5	110.574
C2	C1	H6	110.896	C2	C1	H7	110.896
C2	C3	O4	124.864	C2	C3	H10	114.991
C3	C2	H8	106.829	C3	C2	H9	106.829
O4	C3	H10	120.146	H5	C1	H6	108.495
H5	C1	H7	108.495	H6	C1	H7	107.376
H8	C2	H9	105.046

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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: B2PLYP=FULLultrafine/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)