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	hartrees
Energy at 0K	-193.225422
Energy at 298.15K	-193.231711
HF Energy	-193.225422
Nuclear repulsion energy	118.446887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3106	19.09
2	A'	3044	3044	17.82
3	A'	3001	3001	26.74
4	A'	2864	2864	131.68
5	A'	1802	1802	174.05
6	A'	1501	1501	7.57
7	A'	1449	1449	15.94
8	A'	1424	1424	15.45
9	A'	1410	1410	1.32
10	A'	1365	1365	10.60
11	A'	1109	1109	14.09
12	A'	1004	1004	1.09
13	A'	847	847	23.35
14	A'	671	671	5.88
15	A'	252	252	8.40
16	A"	3109	3109	19.99
17	A"	3018	3018	8.33
18	A"	1493	1493	7.14
19	A"	1282	1282	0.27
20	A"	1147	1147	0.44
21	A"	905	905	1.52
22	A"	668	668	3.29
23	A"	222	222	0.73
24	A"	132	132	2.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.459	0.471	0.000
C2	0.000	0.905	0.000
C3	-0.996	-0.223	0.000
O4	-0.717	-1.395	0.000
H5	2.118	1.339	0.000
H6	1.686	-0.133	0.877
H7	1.686	-0.133	-0.877
H8	-0.237	1.533	0.867
H9	-0.237	1.533	-0.867
H10	-2.060	0.098	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5221	2.5515	2.8661	1.0896	1.0892	1.0892	2.1807	2.1807	3.5382
C2	1.5221		1.5053	2.4093	2.1616	2.1659	2.1659	1.0966	1.0966	2.2123
C3	2.5515	1.5053		1.2048	3.4838	2.8239	2.8239	2.1010	2.1010	1.1104
O4	2.8661	2.4093	1.2048		3.9379	2.8523	2.8523	3.0915	3.0915	2.0077
H5	1.0896	2.1616	3.4838	3.9379		1.7670	1.7670	2.5166	2.5166	4.3578
H6	1.0892	2.1659	2.8239	2.8523	1.7670		1.7547	2.5445	3.0851	3.8541
H7	1.0892	2.1659	2.8239	2.8523	1.7670	1.7547		3.0851	2.5445	3.8541
H8	2.1807	1.0966	2.1010	3.0915	2.5166	2.5445	3.0851		1.7345	2.4772
H9	2.1807	1.0966	2.1010	3.0915	2.5166	3.0851	2.5445	1.7345		2.4772
H10	3.5382	2.2123	1.1104	2.0077	4.3578	3.8541	3.8541	2.4772	2.4772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.870	C1	C2	H8	111.731
C1	C2	H9	111.731	C2	C1	H5	110.631
C2	C1	H6	110.997	C2	C1	H7	110.997
C2	C3	O4	125.127	C2	C3	H10	114.669
C3	C2	H8	106.645	C3	C2	H9	106.645
O4	C3	H10	120.204	H5	C1	H6	108.389
H5	C1	H7	108.389	H6	C1	H7	107.317
H8	C2	H9	104.527

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3LYP/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	-0.583
2	C	0.052
3	C	-0.225
4	O	-1.075
5	H	0.343
6	H	0.201
7	H	0.201
8	H	0.243
9	H	0.243
10	H	0.599

	x	y	z	Total
	0.016	2.786	0.000	2.786
CHELPG
AIM
ESP

<r²>	85.314
(<r²>)^1/2	9.237

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)