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	hartrees
Energy at 0K	-193.156506
Energy at 298.15K	-193.162779
HF Energy	-193.156506
Nuclear repulsion energy	118.816029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3142	18.85
2	A'	3067	3067	16.79
3	A'	3036	3036	25.68
4	A'	2898	2898	125.35
5	A'	1846	1846	179.55
6	A'	1497	1497	8.49
7	A'	1448	1448	12.49
8	A'	1424	1424	18.70
9	A'	1410	1410	2.91
10	A'	1377	1377	9.48
11	A'	1121	1121	13.66
12	A'	1011	1011	0.84
13	A'	861	861	23.00
14	A'	675	675	6.23
15	A'	260	260	8.60
16	A"	3143	3143	19.48
17	A"	3064	3064	7.43
18	A"	1505	1505	7.97
19	A"	1290	1290	0.22
20	A"	1149	1149	0.52
21	A"	907	907	1.49
22	A"	654	654	3.74
23	A"	225	225	0.27
24	A"	111	111	3.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.451	0.463	0.000
C2	0.000	0.907	0.000
C3	-0.994	-0.220	0.000
O4	-0.710	-1.387	0.000
H5	2.117	1.325	0.000
H6	1.672	-0.143	0.877
H7	1.672	-0.143	-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		1.5179	2.5388	2.8451	1.0890	1.0888	1.0888	2.1767	2.1767	3.5280
C2	1.5179		1.5027	2.4013	2.1580	2.1604	2.1604	1.0952	1.0952	2.2117
C3	2.5388	1.5027		1.2006	3.4734	2.8073	2.8073	2.0983	2.0983	1.1094
O4	2.8451	2.4013	1.2006		3.9175	2.8269	2.8269	3.0827	3.0827	2.0027
H5	1.0890	2.1580	3.4734	3.9175		1.7670	1.7670	2.5147	2.5147	4.3518
H6	1.0888	2.1604	2.8073	2.8269	1.7670		1.7549	2.5375	3.0798	3.8384
H7	1.0888	2.1604	2.8073	2.8269	1.7670	1.7549		3.0798	2.5375	3.8384
H8	2.1767	1.0952	2.0983	3.0827	2.5147	2.5375	3.0798		1.7360	2.4788
H9	2.1767	1.0952	2.0983	3.0827	2.5147	3.0798	2.5375	1.7360		2.4788
H10	3.5280	2.2117	1.1094	2.0027	4.3518	3.8384	3.8384	2.4788	2.4788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.386	C1	C2	H8	111.794
C1	C2	H9	111.794	C2	C1	H5	110.667
C2	C1	H6	110.875	C2	C1	H7	110.875
C2	C3	O4	124.946	C2	C3	H10	114.882
C3	C2	H8	106.693	C3	C2	H9	106.693
O4	C3	H10	120.172	H5	C1	H6	108.462
H5	C1	H7	108.462	H6	C1	H7	107.389
H8	C2	H9	104.856

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: wB97X-D/daug-cc-pVTZ

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	-1.072
2	C	0.039
3	C	-0.280
4	O	-1.350
5	H	0.446
6	H	0.329
7	H	0.329
8	H	0.389
9	H	0.389
10	H	0.783

	x	y	z	Total
	-0.029	2.787	0.000	2.788
CHELPG
AIM
ESP

	x	y	z
x	6.753	0.048	0.000
y	0.048	6.765	0.000
z	0.000	0.000	5.060

<r²>	84.474
(<r²>)^1/2	9.191

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)