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	hartrees
Energy at 0K	-193.159173
Energy at 298.15K	-193.165444
HF Energy	-193.159173
Nuclear repulsion energy	118.181764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3009	25.02
2	A'	3063	2937	20.18
3	A'	3020	2895	28.53
4	A'	2888	2769	154.85
5	A'	1812	1737	132.85
6	A'	1526	1463	5.93
7	A'	1473	1412	12.33
8	A'	1437	1378	10.64
9	A'	1422	1364	3.71
10	A'	1369	1313	7.75
11	A'	1115	1069	15.04
12	A'	1002	960	0.82
13	A'	858	822	20.78
14	A'	666	638	5.17
15	A'	247	237	8.72
16	A"	3143	3013	25.12
17	A"	3048	2922	13.31
18	A"	1521	1458	5.22
19	A"	1285	1232	0.31
20	A"	1147	1100	0.15
21	A"	895	858	2.25
22	A"	667	639	3.34
23	A"	226	217	0.36
24	A"	124	119	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.452	0.450	0.000
C2	0.000	0.920	0.000
C3	-1.001	-0.212	0.000
O4	-0.705	-1.391	0.000
H5	2.136	1.303	0.000
H6	1.659	-0.163	0.881
H7	1.659	-0.163	-0.881
H8	-0.224	1.553	0.872
H9	-0.224	1.553	-0.872
H10	-2.069	0.103	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5264	2.5412	2.8362	1.0935	1.0931	1.0931	2.1880	2.1880	3.5382
C2	1.5264		1.5115	2.4165	2.1704	2.1687	2.1687	1.1004	1.1004	2.2244
C3	2.5412	1.5115		1.2157	3.4844	2.8033	2.8033	2.1165	2.1165	1.1133
O4	2.8362	2.4165	1.2157		3.9157	2.8064	2.8064	3.1080	3.1080	2.0233
H5	1.0935	2.1704	3.4844	3.9157		1.7755	1.7755	2.5291	2.5291	4.3732
H6	1.0931	2.1687	2.8033	2.8064	1.7755		1.7620	2.5482	3.0929	3.8404
H7	1.0931	2.1687	2.8033	2.8064	1.7755	1.7620		3.0929	2.5482	3.8404
H8	2.1880	1.1004	2.1165	3.1080	2.5291	2.5482	3.0929		1.7438	2.5028
H9	2.1880	1.1004	2.1165	3.1080	2.5291	3.0929	2.5482	1.7438		2.5028
H10	3.5382	2.2244	1.1133	2.0233	4.3732	3.8404	3.8404	2.5028	2.5028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.548	C1	C2	H8	111.784
C1	C2	H9	111.784	C2	C1	H5	110.801
C2	C1	H6	110.684	C2	C1	H7	110.684
C2	C3	O4	124.410	C2	C3	H10	115.026
C3	C2	H8	107.200	C3	C2	H9	107.200
O4	C3	H10	120.564	H5	C1	H6	108.583
H5	C1	H7	108.583	H6	C1	H7	107.404
H8	C2	H9	104.802

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: TPSSh/6-31G**

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	-0.362
2	C	-0.307
3	C	0.286
4	O	-0.393
5	H	0.121
6	H	0.141
7	H	0.141
8	H	0.144
9	H	0.144
10	H	0.084

	x	y	z	Total
	-0.054	2.536	0.000	2.537
CHELPG
AIM
ESP

	x	y	z
x	5.638	0.021	0.000
y	0.021	5.771	0.000
z	0.000	0.000	4.042

<r²>	84.549
(<r²>)^1/2	9.195

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: TPSSh/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)