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	hartrees
Energy at 0K	-193.221514
Energy at 298.15K	-193.227770
HF Energy	-193.221514
Nuclear repulsion energy	118.437763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3106	22.54
2	A'	3039	3039	19.29
3	A'	2997	2997	28.90
4	A'	2859	2859	138.35
5	A'	1792	1792	165.12
6	A'	1510	1510	6.37
7	A'	1454	1454	17.47
8	A'	1424	1424	12.64
9	A'	1408	1408	2.46
10	A'	1358	1358	9.45
11	A'	1108	1108	13.48
12	A'	997	997	0.93
13	A'	847	847	22.97
14	A'	663	663	5.45
15	A'	240	240	8.28
16	A"	3109	3109	23.48
17	A"	3018	3018	9.64
18	A"	1502	1502	6.85
19	A"	1278	1278	0.33
20	A"	1142	1142	0.55
21	A"	892	892	1.21
22	A"	657	657	2.99
23	A"	220	220	0.67
24	A"	125	125	2.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.455	0.461	0.000
C2	0.000	0.911	0.000
C3	-0.997	-0.219	0.000
O4	-0.711	-1.391	0.000
H5	2.124	1.324	0.000
H6	1.673	-0.146	0.879
H7	1.673	-0.146	-0.879
H8	-0.233	1.540	0.869
H9	-0.233	1.540	-0.869
H10	-2.063	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5232	2.5454	2.8505	1.0911	1.0906	1.0906	2.1839	2.1839	3.5377
C2	1.5232		1.5068	2.4093	2.1637	2.1657	2.1657	1.0981	1.0981	2.2181
C3	2.5454	1.5068		1.2072	3.4816	2.8126	2.8126	2.1053	2.1053	1.1118
O4	2.8505	2.4093	1.2072		3.9252	2.8298	2.8298	3.0945	3.0945	2.0110
H5	1.0911	2.1637	3.4816	3.9252		1.7710	1.7710	2.5214	2.5214	4.3633
H6	1.0906	2.1657	2.8126	2.8298	1.7710		1.7581	2.5450	3.0877	3.8465
H7	1.0906	2.1657	2.8126	2.8298	1.7710	1.7581		3.0877	2.5450	3.8465
H8	2.1839	1.0981	2.1053	3.0945	2.5214	2.5450	3.0877		1.7386	2.4876
H9	2.1839	1.0981	2.1053	3.0945	2.5214	3.0877	2.5450	1.7386		2.4876
H10	3.5377	2.2181	1.1118	2.0110	4.3633	3.8465	3.8465	2.4876	2.4876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.291	C1	C2	H8	111.824
C1	C2	H9	111.824	C2	C1	H5	110.627
C2	C1	H6	110.812	C2	C1	H7	110.812
C2	C3	O4	124.821	C2	C3	H10	114.957
C3	C2	H8	106.796	C3	C2	H9	106.796
O4	C3	H10	120.222	H5	C1	H6	108.536
H5	C1	H7	108.536	H6	C1	H7	107.414
H8	C2	H9	104.683

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: TPSSh/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.235
2	C	0.008
3	C	0.309
4	O	-0.646
5	H	0.085
6	H	0.107
7	H	0.107
8	H	0.102
9	H	0.102
10	H	0.061

	x	y	z	Total
	0.005	2.738	0.000	2.738
CHELPG
AIM
ESP

	x	y	z
x	6.825	0.073	0.000
y	0.073	6.839	0.000
z	0.000	0.000	4.976

<r²>	84.925
(<r²>)^1/2	9.215

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)