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	hartrees
Energy at 0K	-193.172250
Energy at 298.15K	-193.178552
HF Energy	-193.172250
Nuclear repulsion energy	117.968970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3120	20.82
2	A'	3047	3047	18.98
3	A'	3009	3009	27.86
4	A'	2876	2876	132.24
5	A'	1795	1795	172.11
6	A'	1474	1474	8.30
7	A'	1428	1428	11.48
8	A'	1405	1405	18.45
9	A'	1389	1389	2.20
10	A'	1350	1350	9.25
11	A'	1105	1105	12.67
12	A'	996	996	0.95
13	A'	854	854	22.40
14	A'	666	666	6.00
15	A'	251	251	8.54
16	A"	3122	3122	21.45
17	A"	3033	3033	9.43
18	A"	1466	1466	7.11
19	A"	1264	1264	0.33
20	A"	1134	1134	0.54
21	A"	894	894	1.38
22	A"	659	659	3.32
23	A"	225	225	0.79
24	A"	134	134	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.462	0.472	0.000
C2	0.000	0.909	0.000
C3	-1.000	-0.222	0.000
O4	-0.716	-1.400	0.000
H5	2.125	1.346	0.000
H6	1.689	-0.137	0.884
H7	1.689	-0.137	-0.884
H8	-0.239	1.540	0.874
H9	-0.239	1.540	-0.874
H10	-2.070	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5260	2.5577	2.8718	1.0972	1.0968	1.0968	2.1905	2.1905	3.5524
C2	1.5260		1.5091	2.4169	2.1696	2.1741	2.1741	1.1041	1.1041	2.2237
C3	2.5577	1.5091		1.2116	3.4960	2.8315	2.8315	2.1086	2.1086	1.1173
O4	2.8718	2.4169	1.2116		3.9511	2.8568	2.8568	3.1037	3.1037	2.0188
H5	1.0972	2.1696	3.4960	3.9511		1.7804	1.7804	2.5277	2.5277	4.3774
H6	1.0968	2.1741	2.8315	2.8568	1.7804		1.7680	2.5549	3.1011	3.8690
H7	1.0968	2.1741	2.8315	2.8568	1.7804	1.7680		3.1011	2.5549	3.8690
H8	2.1905	1.1041	2.1086	3.1037	2.5277	2.5549	3.1011		1.7473	2.4898
H9	2.1905	1.1041	2.1086	3.1037	2.5277	3.1011	2.5549	1.7473		2.4898
H10	3.5524	2.2237	1.1173	2.0188	4.3774	3.8690	3.8690	2.4898	2.4898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.849	C1	C2	H8	111.780
C1	C2	H9	111.780	C2	C1	H5	110.535
C2	C1	H6	110.913	C2	C1	H7	110.913
C2	C3	O4	124.979	C2	C3	H10	114.886
C3	C2	H8	106.560	C3	C2	H9	106.560
O4	C3	H10	120.135	H5	C1	H6	108.482
H5	C1	H7	108.482	H6	C1	H7	107.410
H8	C2	H9	104.619

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3LYPultrafine/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	1.159
2	C	1.481
3	C	0.962
4	O	-0.559
5	H	-0.428
6	H	-0.328
7	H	-0.328
8	H	-0.689
9	H	-0.689
10	H	-0.581

	x	y	z	Total
	0.009	2.801	0.000	2.801
CHELPG
AIM
ESP

	x	y	z
x	7.012	0.054	0.000
y	0.054	7.011	0.000
z	0.000	0.000	5.181

<r²>	85.821
(<r²>)^1/2	9.264

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)