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	hartrees
Energy at 0K	-193.170643
Energy at 298.15K	-193.176952
HF Energy	-193.170643
Nuclear repulsion energy	118.854953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3141	18.48
2	A'	3065	3065	16.83
3	A'	3034	3034	25.01
4	A'	2895	2895	126.03
5	A'	1847	1847	179.14
6	A'	1495	1495	8.69
7	A'	1448	1448	11.46
8	A'	1425	1425	20.37
9	A'	1413	1413	2.70
10	A'	1377	1377	10.01
11	A'	1122	1122	13.73
12	A'	1013	1013	0.84
13	A'	862	862	23.22
14	A'	677	677	6.20
15	A'	261	261	8.59
16	A"	3143	3143	18.89
17	A"	3064	3064	7.23
18	A"	1504	1504	8.07
19	A"	1290	1290	0.20
20	A"	1149	1149	0.51
21	A"	909	909	1.46
22	A"	656	656	3.92
23	A"	232	232	0.24
24	A"	117	117	3.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.452	0.463	0.000
C2	0.000	0.906	0.000
C3	-0.994	-0.221	0.000
O4	-0.711	-1.386	0.000
H5	2.116	1.325	0.000
H6	1.673	-0.142	0.877
H7	1.673	-0.142	-0.877
H8	-0.234	1.532	0.868
H9	-0.234	1.532	-0.868
H10	-2.057	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5176	2.5391	2.8452	1.0888	1.0885	1.0885	2.1763	2.1763	3.5280
C2	1.5176		1.5026	2.4000	2.1576	2.1603	2.1603	1.0950	1.0950	2.2113
C3	2.5391	1.5026		1.1991	3.4733	2.8081	2.8081	2.0980	2.0980	1.1094
O4	2.8452	2.4000	1.1991		3.9172	2.8280	2.8280	3.0812	3.0812	2.0017
H5	1.0888	2.1576	3.4733	3.9172		1.7663	1.7663	2.5142	2.5142	4.3512
H6	1.0885	2.1603	2.8081	2.8280	1.7663		1.7544	2.5374	3.0795	3.8390
H7	1.0885	2.1603	2.8081	2.8280	1.7663	1.7544		3.0795	2.5374	3.8390
H8	2.1763	1.0950	2.0980	3.0812	2.5142	2.5374	3.0795		1.7354	2.4780
H9	2.1763	1.0950	2.0980	3.0812	2.5142	3.0795	2.5374	1.7354		2.4780
H10	3.5280	2.2113	1.1094	2.0017	4.3512	3.8390	3.8390	2.4780	2.4780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.425	C1	C2	H8	111.796
C1	C2	H9	111.796	C2	C1	H5	110.671
C2	C1	H6	110.900	C2	C1	H7	110.900
C2	C3	O4	124.948	C2	C3	H10	114.853
C3	C2	H8	106.684	C3	C2	H9	106.684
O4	C3	H10	120.199	H5	C1	H6	108.434
H5	C1	H7	108.434	H6	C1	H7	107.389
H8	C2	H9	104.824

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: wB97X-D/aug-cc-pVQZ

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	0.058
2	C	-0.079
3	C	0.443
4	O	-0.605
5	H	0.031
6	H	0.009
7	H	0.009
8	H	-0.020
9	H	-0.020
10	H	0.174

	x	y	z	Total
	-0.029	2.781	0.000	2.781
CHELPG
AIM
ESP

	x	y	z
x	6.741	0.047	0.000
y	0.047	6.737	0.000
z	0.000	0.000	5.045

<r²>	84.442
(<r²>)^1/2	9.189

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)