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	hartrees
Energy at 0K	-192.978162
Energy at 298.15K
HF Energy	-192.765128
Nuclear repulsion energy	118.009923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3148	20.41
2	A'	3067	3067	18.47
3	A'	3034	3034	27.51
4	A'	2919	2919	126.91
5	A'	1767	1767	148.16
6	A'	1487	1487	7.49
7	A'	1440	1440	11.96
8	A'	1412	1412	16.70
9	A'	1397	1397	1.50
10	A'	1361	1361	7.62
11	A'	1116	1116	11.73
12	A'	1001	1001	1.04
13	A'	866	866	20.81
14	A'	666	666	6.10
15	A'	253	253	8.45
16	A"	3149	3149	20.97
17	A"	3066	3066	9.20
18	A"	1482	1482	6.82
19	A"	1273	1273	0.38
20	A"	1140	1140	0.67
21	A"	896	896	1.13
22	A"	664	664	2.97
23	A"	231	231	0.59
24	A"	140	140	2.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.457	0.462	0.000
C2	0.000	0.914	0.000
C3	-1.000	-0.216	0.000
O4	-0.710	-1.398	0.000
H5	2.128	1.329	0.000
H6	1.675	-0.148	0.884
H7	1.675	-0.148	-0.884
H8	-0.234	1.544	0.875
H9	-0.234	1.544	-0.875
H10	-2.070	0.098	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5253	2.5488	2.8560	1.0965	1.0962	1.0962	2.1893	2.1893	3.5455
C2	1.5253		1.5090	2.4186	2.1685	2.1718	2.1718	1.1030	1.1030	2.2250
C3	2.5488	1.5090		1.2169	3.4892	2.8184	2.8184	2.1094	2.1094	1.1149
O4	2.8560	2.4186	1.2169		3.9363	2.8343	2.8343	3.1058	3.1058	2.0212
H5	1.0965	2.1685	3.4892	3.9363		1.7803	1.7803	2.5280	2.5280	4.3751
H6	1.0962	2.1718	2.8184	2.8343	1.7803		1.7676	2.5510	3.0985	3.8559
H7	1.0962	2.1718	2.8184	2.8343	1.7803	1.7676		3.0985	2.5510	3.8559
H8	2.1893	1.1030	2.1094	3.1058	2.5280	2.5510	3.0985		1.7498	2.4956
H9	2.1893	1.1030	2.1094	3.1058	2.5280	3.0985	2.5510	1.7498		2.4956
H10	3.5455	2.2250	1.1149	2.0212	4.3751	3.8559	3.8559	2.4956	2.4956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.279	C1	C2	H8	111.802
C1	C2	H9	111.802	C2	C1	H5	110.538
C2	C1	H6	110.812	C2	C1	H7	110.812
C2	C3	O4	124.719	C2	C3	H10	115.161
C3	C2	H8	106.689	C3	C2	H9	106.689
O4	C3	H10	120.120	H5	C1	H6	108.562
H5	C1	H7	108.562	H6	C1	H7	107.455
H8	C2	H9	104.975

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)