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	hartrees
Energy at 0K	-193.005548
Energy at 298.15K	-193.011912
HF Energy	-192.783977
Nuclear repulsion energy	118.450453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3149	25.41
2	A'	3078	3078	19.71
3	A'	3041	3041	29.00
4	A'	2912	2912	156.29
5	A'	1800	1800	130.99
6	A'	1535	1535	9.43
7	A'	1487	1487	15.90
8	A'	1451	1451	13.81
9	A'	1430	1430	3.09
10	A'	1388	1388	11.77
11	A'	1128	1128	15.07
12	A'	1016	1016	0.95
13	A'	864	864	20.63
14	A'	679	679	5.77
15	A'	261	261	8.61
16	A"	3153	3153	26.62
17	A"	3067	3067	13.19
18	A"	1530	1530	8.79
19	A"	1304	1304	0.28
20	A"	1162	1162	0.36
21	A"	914	914	1.91
22	A"	682	682	3.62
23	A"	236	236	0.45
24	A"	139	139	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.452	0.455	0.000
C2	0.000	0.916	0.000
C3	-0.998	-0.216	0.000
O4	-0.709	-1.389	0.000
H5	2.130	1.309	0.000
H6	1.667	-0.154	0.878
H7	1.667	-0.154	-0.878
H8	-0.225	1.546	0.869
H9	-0.225	1.546	-0.869
H10	-2.065	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5228	2.5404	2.8407	1.0908	1.0901	1.0901	2.1809	2.1809	3.5345
C2	1.5228		1.5093	2.4115	2.1663	2.1668	2.1668	1.0973	1.0973	2.2214
C3	2.5404	1.5093		1.2083	3.4808	2.8070	2.8070	2.1120	2.1120	1.1109
O4	2.8407	2.4115	1.2083		3.9170	2.8179	2.8179	3.0996	3.0996	2.0110
H5	1.0908	2.1663	3.4808	3.9170		1.7684	1.7684	2.5216	2.5216	4.3668
H6	1.0901	2.1668	2.8070	2.8179	1.7684		1.7551	2.5440	3.0861	3.8417
H7	1.0901	2.1668	2.8070	2.8179	1.7684	1.7551		3.0861	2.5440	3.8417
H8	2.1809	1.0973	2.1120	3.0996	2.5216	2.5440	3.0861		1.7390	2.4988
H9	2.1809	1.0973	2.1120	3.0996	2.5216	3.0861	2.5440	1.7390		2.4988
H10	3.5345	2.2214	1.1109	2.0110	4.3668	3.8417	3.8417	2.4988	2.4988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.819	C1	C2	H8	111.654
C1	C2	H9	111.654	C2	C1	H5	110.879
C2	C1	H6	110.956	C2	C1	H7	110.956
C2	C3	O4	124.717	C2	C3	H10	115.095
C3	C2	H8	107.182	C3	C2	H9	107.182
O4	C3	H10	120.188	H5	C1	H6	108.351
H5	C1	H7	108.351	H6	C1	H7	107.215
H8	C2	H9	104.814

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)