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	hartrees
Energy at 0K	-193.098189
Energy at 298.15K	-193.104487
HF Energy	-193.098189
Nuclear repulsion energy	118.220797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3139	18.83
2	A'	3055	3055	18.33
3	A'	3021	3021	27.02
4	A'	2883	2883	133.10
5	A'	1814	1814	172.19
6	A'	1470	1470	8.61
7	A'	1424	1424	10.57
8	A'	1401	1401	18.52
9	A'	1385	1385	5.48
10	A'	1350	1350	9.69
11	A'	1111	1111	11.61
12	A'	998	998	0.98
13	A'	866	866	23.10
14	A'	668	668	5.71
15	A'	247	247	8.59
16	A"	3140	3140	19.36
17	A"	3051	3051	7.85
18	A"	1463	1463	7.69
19	A"	1261	1261	0.26
20	A"	1131	1131	0.61
21	A"	894	894	1.48
22	A"	653	653	3.99
23	A"	226	226	0.77
24	A"	133	133	2.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.457	0.471	0.000
C2	0.000	0.906	0.000
C3	-0.996	-0.221	0.000
O4	-0.713	-1.397	0.000
H5	2.121	1.344	0.000
H6	1.684	-0.138	0.884
H7	1.684	-0.138	-0.884
H8	-0.241	1.538	0.873
H9	-0.241	1.538	-0.873
H10	-2.067	0.099	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5202	2.5486	2.8633	1.0971	1.0968	1.0968	2.1869	2.1869	3.5437
C2	1.5202		1.5043	2.4111	2.1658	2.1692	2.1692	1.1041	1.1041	2.2194
C3	2.5486	1.5043		1.2097	3.4882	2.8231	2.8231	2.1038	2.1038	1.1182
O4	2.8633	2.4111	1.2097		3.9430	2.8482	2.8482	3.0983	3.0983	2.0182
H5	1.0971	2.1658	3.4882	3.9430		1.7799	1.7799	2.5258	2.5258	4.3697
H6	1.0968	2.1692	2.8231	2.8482	1.7799		1.7673	2.5522	3.0981	3.8612
H7	1.0968	2.1692	2.8231	2.8482	1.7799	1.7673		3.0981	2.5522	3.8612
H8	2.1869	1.1041	2.1038	3.0983	2.5258	2.5522	3.0981		1.7455	2.4834
H9	2.1869	1.1041	2.1038	3.0983	2.5258	3.0981	2.5522	1.7455		2.4834
H10	3.5437	2.2194	1.1182	2.0182	4.3697	3.8612	3.8612	2.4834	2.4834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.845	C1	C2	H8	111.906
C1	C2	H9	111.906	C2	C1	H5	110.645
C2	C1	H6	110.932	C2	C1	H7	110.932
C2	C3	O4	124.997	C2	C3	H10	114.828
C3	C2	H8	106.507	C3	C2	H9	106.507
O4	C3	H10	120.175	H5	C1	H6	108.439
H5	C1	H7	108.439	H6	C1	H7	107.338
H8	C2	H9	104.448

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	C	0.772
2	C	0.948
3	C	0.832
4	O	-0.600
5	H	-0.262
6	H	-0.168
7	H	-0.168
8	H	-0.468
9	H	-0.468
10	H	-0.417

	x	y	z	Total
	0.020	2.788	0.000	2.788
CHELPG
AIM
ESP

	x	y	z
x	6.929	0.060	0.000
y	0.060	6.922	0.000
z	0.000	0.000	5.116

<r²>	85.250
(<r²>)^1/2	9.233

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)