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	hartrees
Energy at 0K	-193.225196
Energy at 298.15K	-193.231502
HF Energy	-193.225196
Nuclear repulsion energy	118.448777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3006	19.09
2	A'	3044	2945	17.82
3	A'	3001	2904	26.88
4	A'	2865	2772	131.21
5	A'	1801	1743	174.26
6	A'	1501	1452	7.56
7	A'	1449	1402	15.67
8	A'	1424	1378	15.93
9	A'	1410	1364	1.14
10	A'	1365	1321	10.59
11	A'	1110	1073	14.13
12	A'	1004	971	1.09
13	A'	847	819	23.37
14	A'	671	649	5.87
15	A'	252	244	8.43
16	A"	3109	3008	19.98
17	A"	3019	2921	8.34
18	A"	1493	1445	7.18
19	A"	1283	1241	0.28
20	A"	1148	1110	0.44
21	A"	905	875	1.52
22	A"	668	646	3.30
23	A"	221	214	0.73
24	A"	131	127	2.55

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	-2.059	0.098	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5220	2.5514	2.8661	1.0896	1.0892	1.0892	2.1806	2.1806	3.5380
C2	1.5220		1.5052	2.4091	2.1616	2.1659	2.1659	1.0966	1.0966	2.2121
C3	2.5514	1.5052		1.2049	3.4838	2.8240	2.8240	2.1009	2.1009	1.1103
O4	2.8661	2.4091	1.2049		3.9379	2.8524	2.8524	3.0914	3.0914	2.0076
H5	1.0896	2.1616	3.4838	3.9379		1.7670	1.7670	2.5165	2.5165	4.3576
H6	1.0892	2.1659	2.8240	2.8524	1.7670		1.7547	2.5445	3.0851	3.8540
H7	1.0892	2.1659	2.8240	2.8524	1.7670	1.7547		3.0851	2.5445	3.8540
H8	2.1806	1.0966	2.1009	3.0914	2.5165	2.5445	3.0851		1.7344	2.4770
H9	2.1806	1.0966	2.1009	3.0914	2.5165	3.0851	2.5445	1.7344		2.4770
H10	3.5380	2.2121	1.1103	2.0076	4.3576	3.8540	3.8540	2.4770	2.4770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.881	C1	C2	H8	111.729
C1	C2	H9	111.729	C2	C1	H5	110.633
C2	C1	H6	110.998	C2	C1	H7	110.998
C2	C3	O4	125.122	C2	C3	H10	114.670
C3	C2	H8	106.646	C3	C2	H9	106.646
O4	C3	H10	120.208	H5	C1	H6	108.387
H5	C1	H7	108.387	H6	C1	H7	107.317
H8	C2	H9	104.514

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3LYP/aug-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	-0.589
2	C	-0.098
3	C	-0.018
4	O	-0.605
5	H	0.186
6	H	0.196
7	H	0.196
8	H	0.186
9	H	0.186
10	H	0.361

	x	y	z	Total
	0.016	2.789	0.000	2.789
CHELPG
AIM
ESP

	x	y	z
x	6.916	0.053	0.000
y	0.053	6.912	0.000
z	0.000	0.000	5.103

<r²>	85.312
(<r²>)^1/2	9.236

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)