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	hartrees
Energy at 0K	-193.000566
Energy at 298.15K	-193.006880
HF Energy	-193.000566
Nuclear repulsion energy	118.957734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3136	16.45
2	A'	3060	3060	15.98
3	A'	3021	3021	24.92
4	A'	2884	2884	127.42
5	A'	1842	1842	175.83
6	A'	1495	1495	8.77
7	A'	1442	1442	14.78
8	A'	1419	1419	19.69
9	A'	1405	1405	1.53
10	A'	1366	1366	12.36
11	A'	1119	1119	12.95
12	A'	1006	1006	0.90
13	A'	868	868	23.95
14	A'	676	676	5.88
15	A'	252	252	8.74
16	A"	3136	3136	16.72
17	A"	3047	3047	6.26
18	A"	1486	1486	8.59
19	A"	1276	1276	0.15
20	A"	1145	1145	0.48
21	A"	902	902	1.77
22	A"	660	660	3.84
23	A"	227	227	0.72
24	A"	133	133	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.448	0.461	0.000
C2	0.000	0.905	0.000
C3	-0.991	-0.219	0.000
O4	-0.708	-1.384	0.000
H5	2.118	1.321	0.000
H6	1.668	-0.148	0.877
H7	1.668	-0.148	-0.877
H8	-0.237	1.534	0.867
H9	-0.237	1.534	-0.867
H10	-2.057	0.099	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5141	2.5319	2.8373	1.0901	1.0900	1.0900	2.1776	2.1776	3.5233
C2	1.5141		1.4984	2.3961	2.1583	2.1586	2.1586	1.0975	1.0975	2.2092
C3	2.5319	1.4984		1.1998	3.4695	2.8013	2.8013	2.0962	2.0962	1.1120
O4	2.8373	2.3961	1.1998		3.9116	2.8183	2.8183	3.0809	3.0809	2.0055
H5	1.0901	2.1583	3.4695	3.9116		1.7684	1.7684	2.5186	2.5186	4.3499
H6	1.0900	2.1586	2.8013	2.8183	1.7684		1.7542	2.5413	3.0823	3.8349
H7	1.0900	2.1586	2.8013	2.8183	1.7684	1.7542		3.0823	2.5413	3.8349
H8	2.1776	1.0975	2.0962	3.0809	2.5186	2.5413	3.0823		1.7346	2.4747
H9	2.1776	1.0975	2.0962	3.0809	2.5186	3.0823	2.5413	1.7346		2.4747
H10	3.5233	2.2092	1.1120	2.0055	4.3499	3.8349	3.8349	2.4747	2.4747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.376	C1	C2	H8	111.999
C1	C2	H9	111.999	C2	C1	H5	110.894
C2	C1	H6	110.921	C2	C1	H7	110.921
C2	C3	O4	124.891	C2	C3	H10	114.814
C3	C2	H8	106.685	C3	C2	H9	106.685
O4	C3	H10	120.295	H5	C1	H6	108.414
H5	C1	H7	108.414	H6	C1	H7	107.149
H8	C2	H9	104.420

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-0.345
2	C	-0.094
3	C	0.287
4	O	-0.630
5	H	0.121
6	H	0.140
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.100

	x	y	z	Total
	0.001	2.777	0.000	2.777
CHELPG
AIM
ESP

	x	y	z
x	6.697	0.054	0.000
y	0.054	6.717	0.000
z	0.000	0.000	4.930

<r²>	84.300
(<r²>)^1/2	9.181

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)