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	hartrees
Energy at 0K	-193.161612
Energy at 298.15K	-193.167914
HF Energy	-193.161612
Nuclear repulsion energy	118.830500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3006	17.71
2	A'	3071	2933	16.45
3	A'	3040	2904	23.69
4	A'	2900	2770	125.78
5	A'	1851	1768	172.49
6	A'	1497	1430	8.83
7	A'	1450	1385	11.81
8	A'	1426	1362	19.33
9	A'	1414	1350	2.71
10	A'	1378	1316	10.07
11	A'	1122	1072	13.93
12	A'	1013	968	0.80
13	A'	863	824	23.45
14	A'	678	647	6.40
15	A'	261	249	8.71
16	A"	3149	3008	18.26
17	A"	3069	2932	7.19
18	A"	1504	1437	8.07
19	A"	1289	1231	0.23
20	A"	1151	1099	0.40
21	A"	909	869	1.63
22	A"	658	629	3.78
23	A"	230	220	0.27
24	A"	116	111	2.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.451	0.462	0.000
C2	0.000	0.907	0.000
C3	-0.994	-0.221	0.000
O4	-0.710	-1.386	0.000
H5	2.118	1.324	0.000
H6	1.672	-0.144	0.878
H7	1.672	-0.144	-0.878
H8	-0.233	1.533	0.868
H9	-0.233	1.533	-0.868
H10	-2.058	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5178	2.5386	2.8441	1.0894	1.0891	1.0891	2.1767	2.1767	3.5281
C2	1.5178		1.5029	2.4005	2.1586	2.1608	2.1608	1.0955	1.0955	2.2120
C3	2.5386	1.5029		1.1996	3.4739	2.8075	2.8075	2.0992	2.0992	1.1098
O4	2.8441	2.4005	1.1996		3.9170	2.8264	2.8264	3.0826	3.0826	2.0027
H5	1.0894	2.1586	3.4739	3.9170		1.7672	1.7672	2.5152	2.5152	4.3526
H6	1.0891	2.1608	2.8075	2.8264	1.7672		1.7552	2.5381	3.0805	3.8390
H7	1.0891	2.1608	2.8075	2.8264	1.7672	1.7552		3.0805	2.5381	3.8390
H8	2.1767	1.0955	2.0992	3.0826	2.5152	2.5381	3.0805		1.7362	2.4796
H9	2.1767	1.0955	2.0992	3.0826	2.5152	3.0805	2.5381	1.7362		2.4796
H10	3.5281	2.2120	1.1098	2.0027	4.3526	3.8390	3.8390	2.4796	2.4796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.368	C1	C2	H8	111.786
C1	C2	H9	111.786	C2	C1	H5	110.703
C2	C1	H6	110.896	C2	C1	H7	110.896
C2	C3	O4	124.928	C2	C3	H10	114.862
C3	C2	H8	106.728	C3	C2	H9	106.728
O4	C3	H10	120.210	H5	C1	H6	108.429
H5	C1	H7	108.429	H6	C1	H7	107.372
H8	C2	H9	104.824

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: wB97X-D/Def2TZVPP

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	-0.226
2	C	-0.051
3	C	0.131
4	O	-0.304
5	H	0.083
6	H	0.084
7	H	0.084
8	H	0.065
9	H	0.065
10	H	0.068

	x	y	z	Total
	-0.042	2.749	0.000	2.749
CHELPG
AIM
ESP

	x	y	z
x	6.401	0.014	0.000
y	0.014	6.442	0.000
z	0.000	0.000	4.772

<r²>	84.425
(<r²>)^1/2	9.188

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)