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	hartrees
Energy at 0K	-193.001454
Energy at 298.15K	-193.007796
HF Energy	-193.001454
Nuclear repulsion energy	118.841571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3019	16.81
2	A'	3067	2944	16.30
3	A'	3031	2910	23.46
4	A'	2896	2781	131.94
5	A'	1840	1766	168.74
6	A'	1498	1438	10.20
7	A'	1449	1391	12.71
8	A'	1426	1369	21.14
9	A'	1412	1356	2.79
10	A'	1370	1315	12.78
11	A'	1122	1077	13.52
12	A'	1010	970	1.02
13	A'	868	833	24.19
14	A'	681	653	5.35
15	A'	256	246	8.93
16	A"	3145	3020	17.66
17	A"	3059	2937	7.10
18	A"	1491	1431	9.14
19	A"	1280	1229	0.35
20	A"	1148	1103	0.41
21	A"	907	871	2.32
22	A"	667	640	3.85
23	A"	231	221	0.50
24	A"	137	132	2.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.448	0.461	0.000
C2	0.000	0.906	0.000
C3	-0.992	-0.218	0.000
O4	-0.708	-1.386	0.000
H5	2.118	1.322	0.000
H6	1.669	-0.148	0.878
H7	1.669	-0.148	-0.878
H8	-0.234	1.536	0.869
H9	-0.234	1.536	-0.869
H10	-2.058	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5150	2.5329	2.8395	1.0913	1.0911	1.0911	2.1773	2.1773	3.5252
C2	1.5150		1.4996	2.3996	2.1588	2.1602	2.1602	1.0983	1.0983	2.2116
C3	2.5329	1.4996		1.2021	3.4710	2.8025	2.8025	2.0991	2.0991	1.1121
O4	2.8395	2.3996	1.2021		3.9149	2.8202	2.8202	3.0854	3.0854	2.0062
H5	1.0913	2.1588	3.4710	3.9149		1.7705	1.7705	2.5171	2.5171	4.3526
H6	1.0911	2.1602	2.8025	2.8202	1.7705		1.7561	2.5409	3.0835	3.8367
H7	1.0911	2.1602	2.8025	2.8202	1.7705	1.7561		3.0835	2.5409	3.8367
H8	2.1773	1.0983	2.0991	3.0854	2.5171	2.5409	3.0835		1.7376	2.4801
H9	2.1773	1.0983	2.0991	3.0854	2.5171	3.0835	2.5409	1.7376		2.4801
H10	3.5252	2.2116	1.1121	2.0062	4.3526	3.8367	3.8367	2.4801	2.4801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.326	C1	C2	H8	111.866
C1	C2	H9	111.866	C2	C1	H5	110.806
C2	C1	H6	110.923	C2	C1	H7	110.923
C2	C3	O4	124.926	C2	C3	H10	114.925
C3	C2	H8	106.786	C3	C2	H9	106.786
O4	C3	H10	120.149	H5	C1	H6	108.444
H5	C1	H7	108.444	H6	C1	H7	107.175
H8	C2	H9	104.569

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.372
2	C	-0.165
3	C	0.083
4	O	-0.271
5	H	0.127
6	H	0.131
7	H	0.131
8	H	0.132
9	H	0.132
10	H	0.070

	x	y	z	Total
	-0.038	2.777	0.000	2.777
CHELPG
AIM
ESP

	x	y	z
x	6.210	-0.038	0.000
y	-0.038	6.382	0.000
z	0.000	0.000	4.596

<r²>	84.417
(<r²>)^1/2	9.188

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)