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	hartrees
Energy at 0K	-270.129586
Energy at 298.15K	-270.140711
HF Energy	-270.129586
Nuclear repulsion energy	232.134717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	2914	59.11
2	A'	3174	2877	34.24
3	A'	3155	2860	18.89
4	A'	3145	2851	78.06
5	A'	3139	2845	6.56
6	A'	3069	2782	120.26
7	A'	1992	1806	223.89
8	A'	1629	1477	7.90
9	A'	1615	1463	0.22
10	A'	1607	1457	0.94
11	A'	1577	1429	10.86
12	A'	1547	1403	4.86
13	A'	1539	1395	2.27
14	A'	1536	1393	17.68
15	A'	1495	1355	10.76
16	A'	1395	1265	1.50
17	A'	1221	1107	9.77
18	A'	1132	1026	2.26
19	A'	1100	997	4.04
20	A'	976	885	0.38
21	A'	954	865	8.11
22	A'	737	668	22.05
23	A'	420	381	2.23
24	A'	313	284	5.20
25	A'	149	135	6.03
26	A"	3219	2918	123.37
27	A"	3206	2905	0.01
28	A"	3161	2865	2.17
29	A"	3159	2864	20.62
30	A"	1614	1463	6.33
31	A"	1438	1304	0.13
32	A"	1422	1289	0.18
33	A"	1348	1222	0.06
34	A"	1275	1155	0.02
35	A"	1062	963	0.69
36	A"	930	843	0.01
37	A"	802	727	1.13
38	A"	728	660	1.78
39	A"	263	239	0.00
40	A"	183	166	3.08
41	A"	120	109	1.27
42	A"	81	74	3.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.871	-2.041	0.000
C2	-0.323	-1.131	0.000
C3	0.000	0.357	0.000
C4	-1.248	1.235	0.000
C5	-0.926	2.725	0.000
O6	1.996	-1.681	0.000
H7	0.652	-3.112	0.000
H8	-0.924	-1.404	0.865
H9	-0.924	-1.404	-0.865
H10	0.611	0.587	-0.865
H11	0.611	0.587	0.865
H12	-1.857	0.999	0.869
H13	-1.857	0.999	-0.869
H14	-1.828	3.324	0.000
H15	-0.347	2.998	-0.875
H16	-0.347	2.998	0.875

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5013	2.5514	3.9018	5.0934	1.1821	1.0928	2.0915	2.0915	2.7789	2.7789	4.1757	4.1757	6.0058	5.2579	5.2579
C2	1.5013		1.5226	2.5404	3.9025	2.3840	2.2079	1.0879	1.0879	2.1379	2.1379	2.7646	2.7646	4.7022	4.2209	4.2209
C3	2.5514	1.5226		1.5261	2.5424	2.8529	3.5296	2.1688	2.1688	1.0836	1.0836	2.1480	2.1480	3.4850	2.8040	2.8040
C4	3.9018	2.5404	1.5261		1.5242	4.3625	4.7440	2.7963	2.7963	2.1505	2.1505	1.0866	1.0866	2.1679	2.1647	2.1647
C5	5.0934	3.9025	2.5424	1.5242		5.2869	6.0462	4.2187	4.2187	2.7715	2.7715	2.1445	2.1445	1.0833	1.0841	1.0841
O6	1.1821	2.3840	2.8529	4.3625	5.2869		1.9637	3.0584	3.0584	2.7948	2.7948	4.7732	4.7732	6.2991	5.3060	5.3060
H7	1.0928	2.2079	3.5296	4.7440	6.0462	1.9637		2.4792	2.4792	3.7987	3.7987	4.8935	4.8935	6.8971	6.2528	6.2528
H8	2.0915	1.0879	2.1688	2.7963	4.2187	3.0584	2.4792		1.7294	3.0516	2.5139	2.5780	3.1067	4.8909	4.7688	4.4401
H9	2.0915	1.0879	2.1688	2.7963	4.2187	3.0584	2.4792	1.7294		2.5139	3.0516	3.1067	2.5780	4.8909	4.4401	4.7688
H10	2.7789	2.1379	1.0836	2.1505	2.7715	2.7948	3.7987	3.0516	2.5139		1.7302	3.0437	2.5015	3.7670	2.5949	3.1243
H11	2.7789	2.1379	1.0836	2.1505	2.7715	2.7948	3.7987	2.5139	3.0516	1.7302		2.5015	3.0437	3.7670	3.1243	2.5949
H12	4.1757	2.7646	2.1480	1.0866	2.1445	4.7732	4.8935	2.5780	3.1067	3.0437	2.5015		1.7378	2.4819	3.0521	2.5048
H13	4.1757	2.7646	2.1480	1.0866	2.1445	4.7732	4.8935	3.1067	2.5780	2.5015	3.0437	1.7378		2.4819	2.5048	3.0521
H14	6.0058	4.7022	3.4850	2.1679	1.0833	6.2991	6.8971	4.8909	4.8909	3.7670	3.7670	2.4819	2.4819		1.7509	1.7509
H15	5.2579	4.2209	2.8040	2.1647	1.0841	5.3060	6.2528	4.7688	4.4401	2.5949	3.1243	3.0521	2.5048	1.7509		1.7501
H16	5.2579	4.2209	2.8040	2.1647	1.0841	5.3060	6.2528	4.4401	4.7688	3.1243	2.5949	2.5048	3.0521	1.7509	1.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.075	C1	C2	H8	106.665
C1	C2	H9	106.665	C2	C1	O6	124.925
C2	C1	H7	115.773	C2	C3	C4	112.871
C2	C3	H10	109.074	C2	C3	H11	109.074
C3	C2	H8	111.275	C3	C2	H9	111.275
C3	C4	C5	112.919	C3	C4	H12	109.449
C3	C4	H13	109.449	C4	C3	H10	109.817
C4	C3	H11	109.817	C4	C5	H14	111.362
C4	C5	H15	111.058	C4	C5	H16	111.058
C5	C4	H12	109.305	C5	C4	H13	109.305
O6	C1	H7	119.303	H8	C2	H9	105.279
H10	C3	H11	105.948	H12	C4	H13	106.191
H14	C5	H15	107.775	H14	C5	H16	107.775
H15	C5	H16	107.645

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: HF/Def2TZVPP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.252
2	C	-0.045
3	C	-0.036
4	C	-0.017
5	C	-0.186
6	O	-0.399
7	H	0.031
8	H	0.048
9	H	0.048
10	H	0.044
11	H	0.044
12	H	0.027
13	H	0.027
14	H	0.061
15	H	0.050
16	H	0.050

	x	y	z	Total
	-2.935	-0.241	0.000	2.945
CHELPG
AIM
ESP

	x	y	z
x	9.102	-0.432	0.000
y	-0.432	10.039	0.000
z	0.000	0.000	7.348

<r²>	251.241
(<r²>)^1/2	15.851

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)