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	hartrees
Energy at 0K	-193.117896
Energy at 298.15K	-193.124113
HF Energy	-193.117896
Nuclear repulsion energy	118.060395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3062	22.05
2	A'	2993	2993	21.52
3	A'	2946	2946	30.19
4	A'	2775	2775	167.54
5	A'	1752	1752	167.28
6	A'	1472	1472	6.53
7	A'	1415	1415	16.10
8	A'	1391	1391	14.67
9	A'	1379	1379	0.98
10	A'	1328	1328	12.41
11	A'	1086	1086	13.10
12	A'	983	983	1.18
13	A'	827	827	25.82
14	A'	657	657	4.16
15	A'	250	250	7.87
16	A"	3064	3064	23.44
17	A"	2968	2968	9.75
18	A"	1464	1464	6.69
19	A"	1253	1253	0.32
20	A"	1115	1115	0.50
21	A"	881	881	1.59
22	A"	645	645	3.17
23	A"	213	213	0.46
24	A"	122	122	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.462	0.476	0.000
C2	0.000	0.907	0.000
C3	-0.998	-0.226	0.000
O4	-0.718	-1.402	0.000
H5	2.122	1.348	0.000
H6	1.689	-0.130	0.880
H7	1.689	-0.130	-0.880
H8	-0.241	1.538	0.870
H9	-0.241	1.538	-0.870
H10	-2.066	0.102	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5246	2.5581	2.8776	1.0933	1.0929	1.0929	2.1876	2.1876	3.5486
C2	1.5246		1.5096	2.4184	2.1673	2.1692	2.1692	1.1009	1.1009	2.2178
C3	2.5581	1.5096		1.2093	3.4941	2.8291	2.8291	2.1068	2.1068	1.1181
O4	2.8776	2.4184	1.2093		3.9532	2.8613	2.8613	3.1028	3.1028	2.0206
H5	1.0933	2.1673	3.4941	3.9532		1.7742	1.7742	2.5254	2.5254	4.3699
H6	1.0929	2.1692	2.8291	2.8613	1.7742		1.7610	2.5515	3.0940	3.8647
H7	1.0929	2.1692	2.8291	2.8613	1.7742	1.7610		3.0940	2.5515	3.8647
H8	2.1876	1.1009	2.1068	3.1028	2.5254	2.5515	3.0940		1.7391	2.4796
H9	2.1876	1.1009	2.1068	3.1028	2.5254	3.0940	2.5515	1.7391		2.4796
H10	3.5486	2.2178	1.1181	2.0206	4.3699	3.8647	3.8647	2.4796	2.4796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.942	C1	C2	H8	111.852
C1	C2	H9	111.852	C2	C1	H5	110.689
C2	C1	H6	110.860	C2	C1	H7	110.860
C2	C3	O4	125.250	C2	C3	H10	114.309
C3	C2	H8	106.563	C3	C2	H9	106.563
O4	C3	H10	120.441	H5	C1	H6	108.490
H5	C1	H7	108.490	H6	C1	H7	107.340
H8	C2	H9	104.336

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B97D3/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	-0.729
2	C	-0.319
3	C	0.009
4	O	-0.554
5	H	0.320
6	H	0.208
7	H	0.208
8	H	0.211
9	H	0.211
10	H	0.434

	x	y	z	Total
	0.079	2.690	0.000	2.691
CHELPG
AIM
ESP

	x	y	z
x	7.235	0.064	0.000
y	0.064	7.169	0.000
z	0.000	0.000	5.237

<r²>	85.695
(<r²>)^1/2	9.257

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)